Atomsk

The Swiss-army knife of atomic simulations

Citations

If you use Atomsk in your work, the citation of the following article will be greatly appreciated:


Atomsk was cited in the following published works. Many thanks to their authors!

    2024
  1. "Effect of vacancies and void defects on the structural and mechanical behavior of tungsten under harsh temperature and pressure conditions"
    A. Alivaliollahi et al., Nanosci. Tech. Int. J. 15 (2024) 29-50 | doi: 10.1615/NanoSciTechnolIntJ.2023050784
  2. "Investigation of thermodynamic properties and anisotropic factors of perfect and defective tungsten through correlation with elastic constants: a molecular dynamics study"
    A. Alivaliollahi et al., Nanosci. Tech. Int. J. 15 (2024) 1-19 | doi: 10.1615/NanoSciTechnolIntJ.2023048416
  3. "Efficiency, accuracy, and transferability of machine learning potentials: Application to dislocations and cracks in iron"
    L. Zhang et al., Acta Mater. 270 (2024) 119788 | doi: 10.1016/j.actamat.2024.119788
  4. "Rapid Prediction of Grain Boundary Network Evolution in Nanomaterials Utilizing a Generative Machine Learning Approach"
    Y. Wang et al., Extr. Mech. Lett. (accepted) 102172 | doi: 10.1016/j.eml.2024.102172
  5. "Theoretical Prediction of Strengthening in Nanocrystalline Cu with Multi-Element Grain Boundary Segregation Decoration"
    F. Guo et al., Materials 17 (2024) 2504 | doi: 10.3390/ma17112504
  6. "Theoretical Study of the Structural and Energetic Properties of Ce1–xZrxO2 Nanoparticles via Molecular Dynamics Simulations"
    M.N. Santos et al., Phys. Chem. Chem. Phys. (accepted) | doi: 10.1039/D4CP01137F
  7. "Formation mechanism of three-fold {1011}α twins during β to α phase transformation in titanium"
    Z.C. Meng et al., J. Mater. Science Tech. 194 (2024) 138-141 | doi: 10.1016/j.jmst.2024.01.027
  8. "Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys"
    P. Huang et al., Metals 14 (2024) 454 | doi: 10.3390/met14040454
  9. "Effect of short-range order on lattice distortion, stacking fault energy, and mechanical performance of Co-Fe-Ni-Ti high-entropy alloy at finite temperature"
    X. Zhou et al., Phys. Rev. Mater. 8 (2024) 053602 | doi: 10.1103/PhysRevMaterials.8.053602
  10. "Enhancing surface strength of tungsten by gradient nano-grained structure"
    D. Xu et al., J. Appl. Phys. 135 (2024) 195101 | doi: 10.1063/5.0191162
  11. "Deep-learning interatomic potential for iron at extreme conditions"
    Z. Li and S. Scandolo, Phys. Rev. B 109 (2024) 184108 | doi: 10.1103/PhysRevB.109.184108
  12. "Crystal-Inspired Cellular Metamaterials and Triply Periodic Minimal Surfaces"
    M. Arsentev et al., Biomimetics 9 (2024) 285 | doi: 10.3390/biomimetics9050285
  13. "Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries"
    H. Kharouji et al., Int. J. Plast. 177 (2024) 103990 | doi: 10.1016/j.ijplas.2024.103990
  14. "Experimental and modeling study on irradiation effect of A508-III steel"
    P.-D. Lin et al., Int. J. Mech. Sciences (accepted) 109371 | doi: 10.1016/j.ijmecsci.2024.109371
  15. "Effect of three-stage heat treatment on mechanical properties and micro-deformation mechanism of TC4 titanium alloy welded joint"
    R. Su et al., J. Mater. Res. Tech. 30 (2024) 6753-6770 | doi: 10.1016/j.jmrt.2024.05.060
  16. "Effect of temperature on the mechanical properties of aluminum polycrystal using molecular dynamics simulation"
    P. Lin et al., Case Studies Therm. Engin. 59 (2024) 104480 | doi: 10.1016/j.csite.2024.104480
  17. "Transformation of Coherent Twin Boundary into Basal-Prismatic Boundary in HCP-Ti: A Molecular Dynamics Study"
    T. Sun et al., Metals 17 (2024) 2165 | doi: 10.3390/ma17092165
  18. "Molecular dynamics simulation of dry sliding between non-Gaussian copper rough surfaces"
    S. Kumar et al., Appl. Surf. Science 664 (2024) 160220 | doi: 10.1016/j.apsusc.2024.160220
  19. "Simultaneously improving thermal conductivity, mechanical properties and metal fluidity through Cu alloying in Mg-Zn-based alloys"
    Y. Zhang et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2024.04.014
  20. "Atomistic simulations of the interaction of edge dislocations with β-Nb precipitates in Zr-Nb alloys"
    J. Lin et al., J. Phys. D: Appl. Phys. 57 (2024) 305502 | doi: 10.1088/1361-6463/ad4161
  21. "Grain boundary effects on chemical disorders and amorphization-induced swelling in 3C-SiC under high-temperature irradiation: From atomic simulation insight"
    Z. Cai et al., J. Europ. Ceram. Soc. (accepted) | doi: 10.1016/j.jeurceramsoc.2024.04.064
  22. "Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials"
    H. Wang et al., Comput. Mater. Science 240 (2024) 113025 | doi: 10.1016/j.commatsci.2024.113025
  23. "Surfkit: An atomic toolkit for surface modelling with molecular adsorption"
    Z.R. Liu and R.F. Zhang, Comput. Mater. Science 240 (2024) 112996 | doi: 10.1016/j.commatsci.2024.112996
  24. "Study of the mechanism of the strength-ductility synergy of &aplha;-Ti at cryogenic temperature via experiment and atomistic simulation"
    H. Yang et al., Int. J. Plast. 177 (2024) 103971 | doi: 10.1016/j.ijplas.2024.103971
  25. "Abnormal grain growth of (110)-oriented perpendicular nanotwinned copper into ultra-large grains at low temperatures"
    P. Chen et al., J. Mater. Science Tech. 203 (2024) 61-65 | doi: 10.1016/j.jmst.2024.03.036
  26. "Twin and phase boundaries synergistic effect on multiscale dynamic fracture in Ni-based deformed superalloy"
    L. Wang et al., Theor. Appl. Fracture Mech. 131 (2024) 104446 | doi: 10.1016/j.tafmec.2024.104446
  27. "Loading path and strain rate effects on the deformation behavior of [0001] textured nanocrystalline magnesium: An atomic-scale investigation"
    H. Zhao et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2024.03.018
  28. "Molecular dynamics simulation of microstructural evolution and mechanical behavior of titanium alloy subjected to laser shock peening"
    J. Li et al., Optics Laser Tech. 175 (2024) 110748 | doi: 10.1016/j.optlastec.2024.110748
  29. "Designing the mechanical behavior of (HfTiZr)1−x(NbTa)xC high-entropy carbide ceramics"
    C. Li et al., Phys. Rev. B 109 (2024) 134110 | doi: 10.1103/PhysRevB.109.134110
  30. "Role of geometry and coherent twin boundaries in mechanical response of Cu ⟨110⟩ nanopillars under tensile loading: insights from molecular dynamics simulations"
    R. Namakian et al., J. Mater. Science 59 (2024) 7489-7510 | doi: 10.1007/s10853-024-09632-2
  31. "Competitive segregation to grain boundaries between Cr and Co in FeNiCrCo alloy"
    W. Zhang et al., Surf. Interf. Analysis (accepted) | doi: 10.1002/sia.7307
  32. "Prediction of Mechanical Properties of High-Entropy Carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C with the Use of Machine Learning Potential"
    N.S. Pikalova et al., Phys. Chem. 514 (2024) 9-14 | doi: 10.1134/S0012501624600049
  33. "Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys"
    P. Huang et al., Metals 14 (2024) 454 | doi: 10.3390/met14040454
  34. "Energetic performance of reactive metal nanoparticles: Computational materials research integrated with science pedagogy"
    P. Luhar et al., MRS Advances (accepted) | doi: 10.1557/s43580-024-00840-1
  35. "Grain boundary effects on defect production and damage cascade evolution in SiC/PyC interface: A molecular dynamics study"
    Z. Cai et al., Mod. Phys. Lett. B (accepted) | doi: 10.1142/S0217984924503299
  36. "Atomistic details of grain, crack, and notch effect on the mechanical behavior and fracture mechanisms of monolayer silicon carbide"
    A.S.M. Jannatul Islam et al., Mater. Chem. Phys. 316 (2024) 129068 | doi: 10.1016/j.matchemphys.2024.129068
  37. "Enhancing understanding metal matrix composites through molecular dynamics simulation: A comprehensive review"
    C. Zhao et al., Comput. Mater. Science 239 (2024) 112993 | doi: 10.1016/j.commatsci.2024.112993
  38. "Atomic insights into the corrosion behavior of Fe-Cr alloys in supercritical CO2 environment"
    Z. Han et al., J. Supercrit. Fluids 209 (2024) 106271 | doi: 10.1016/j.supflu.2024.106271
  39. "Molecular dynamics study of nanostructured polycrystalline CoCrCuFeNi high entropy alloy concerning temperature dependence of deformation-induced phase transformation"
    S. Yoon et al., Mech. Engin. J. (accepted) | doi: 10.1299/mej.23-00551
  40. "Molecular Dynamics Study of Temperature Dependence of Grain Boundaries (100) in Pure Aluminum with Application of Machine Learning"
    E.V. Fomin, Metals 14 (2024) 415 | doi: 10.3390/met14040415
  41. "Hydrogen Diffusion in the Lower Mantle Revealed by Machine Learning Potentials"
    Y. Peng and J. Deng, JGR Solid Earth 129 (2024) e2023JB028333 | doi: 10.1029/2023JB028333
  42. "Nickel Nanoparticles: Insights into Sintering Dynamics"
    L. Bajtošová et al., Crystals 14 (2024) 321 | doi: 10.3390/cryst14040321
  43. "Remarkable strengthening of nanolayered metallic composites by nanoscale crystalline interfacial layers"
    Y. Wang et al., Mater. Today Commun. 39 (2024) 108809 | doi: 10.1016/j.mtcomm.2024.108809
  44. "Atomistic investigation of phase transformations in NiTiCu shape memory alloys"
    W.-S. Ko et al., Int. J. Mech. Sciences 274 (2024) 109256 | doi: 10.1016/j.ijmecsci.2024.109256
  45. "Mechanical property dependence on compositional heterogeneity in Co-P metallic nanoglasses"
    T. Li et al., Scientific Reports 14 (2024) 7458 | doi: 10.1038/s41598-024-58247-9
  46. "Interface Amorphization Controls Maximum Wear Resistance of Multinanolayer DLC/WC Coatings"
    L. Ma et al., ACS Appl. Mater. Interfaces 16 (2024) 18090-18098 | doi: 10.1021/acsami.3c18218
  47. "Atomistic description of conductive bridge formation in two-dimensional material based memristor"
    S. Mitra and S. Mahapatra, npj 2D Mater. Appl. 8 (2024) 26 | doi: 10.1038/s41699-024-00465-w
  48. "Effect of Cr and Ni on mechanical response and microstructural evolution of nanocrystalline ferrite: a molecular dynamics study"
    W. Huang et al., Int. J. Mech. Sciences 273 (2024) 109226 | doi: 10.1016/j.ijmecsci.2024.109226
  49. "Mechanical Properties of Single and Polycrystalline Solids from Machine Learning"
    F.N. Jalolov et al., Adv. Theory Simul. 7 (2024) 2301171 | doi: 10.1002/adts.202301171
  50. "Powder bed fusion repair of titanium with surface damage: Molecular dynamics study on microstructure and mechanical properties"
    Y. Chen et al., Add. Manufac. 84 (2024) 104096 | doi: 10.1016/j.addma.2024.104096
  51. "A multiscale study on the microstructure and hardening models of the irradiation defects on reactor pressure vessel steels: Modelling and experiment"
    P.-D. Lin et al., J. Mater. Res. Tech. 30 (2024) 520-531 | doi: 10.1016/j.jmrt.2024.03.028
  52. "Mechanical response of monolayer graphene via a multi-probe approach"
    J. Varillas et al., Int. J. Mech. Sci. 273 (2024) 109208 | doi: 10.1016/j.ijmecsci.2024.109208
  53. "Atomistic Simulation of the Effect of H-Phase Precipitate on the Transformation Temperatures and Stress-Induced Phase Transformation in Ni-Rich NiTiHf"
    S. Ataollahi and M.J. Mahtabi, Shape Mem. Superelasticity (accepted) | doi: 10.1007/s40830-024-00478-w
  54. "Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field"
    D. Liu et al., Chem. Mater. 36 (2024) 2898-2906 | doi: 10.1021/acs.chemmater.3c03261
  55. "Mechanisms and control of bending of monocrystalline and polycrystalline films by gallium ion irradiation"
    S. Xu et al., Appl. Surf. Sci. 660 (2024) 159927 | doi: 10.1016/j.apsusc.2024.159927
  56. "Applied electric field to repair metal defects and accelerate dehydrogenation"
    Y. Gao et al., Modelling Simul. Mater. Sci. Eng. 32 (2024) 035030 | doi: 10.1088/1361-651X/ad2d67
  57. "Deformation behavior of SmCo compounds via amorphization and recrystallization"
    W. Quan et al., J. Rare Earths (accepted) | doi: 10.1016/j.jre.2024.03.003
  58. "Multi-scale modeling of decohesion characteristics of second phase particles from the matrix in uniaxial tension in a high strength aluminum alloy"
    A. Sarmah and M.K. Jain, Engin. Frac. Mech. 301 (2024) 110013 | doi: 10.1016/j.engfracmech.2024.110013
  59. "Hydration induced mechanical degradation in the Y-doped BaZrO3 solid oxide"
    Z. Wang et al., Comput. Mater. Science 235 (2024) 112824 | doi: 10.1016/j.commatsci.2024.112824
  60. "Effects of grain boundary and gradient structure on machining property of CoCrFeMnNi alloys"
    Y.-S. Lu et al., Modell. Simul. Mater. Sci. Eng. 32 (2024) 035024 | doi: 10.1088/1361-651X/ad2af5
  61. "Mechanical properties of amorphous CO2 hydrates: insights from molecular simulations"
    P. Cao et al., Phys. Chem. Chem. Phys. 26 (2024) 9388-9398 | doi: 10.1039/D4CP00203B
  62. "The relationship between deformation mechanisms and mechanical properties in nanocrystalline Cu/Ag-bilayer alloy"
    P. Li et al., J. Alloys Comp. 986 (2024) 174091 | doi: 10.1016/j.jallcom.2024.174091
  63. "Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb"
    N. Zotov et al., Modell. Simul. Mater. Sci. Eng. 32 (2024) 035032 | doi: 10.1088/1361-651X/ad2d68
  64. "Effect of solid solution and vacancies on the mechanical properties of Cu(Al)/Al2Cu/(Cu)Al layered gradient heterostructures"
    A. Wang et al., Phys. B: Condens. Matt. 680 (2024) 415845 | doi: 10.1016/j.physb.2024.415845
  65. "Automated identification and tracking of deformation twin structures in molecular dynamics simulations"
    H.J. Ehrich et al., Comput. Mater. Science 236 (2024) 112878 | doi: 10.1016/j.commatsci.2024.112878
  66. "Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential"
    H. Shi et al., Comput. Mater. Science 233 (2024) 112732 | doi: 10.1016/j.commatsci.2023.112732
  67. "Changing torque-force synchronization condition for abrasive particle improves material removal during silicon carbide abrasive machining"
    H. Chen et al., Tribol. Int. 192 (2024) 109247 | doi: 10.1016/j.triboint.2023.109247
  68. "Molecular Dynamics Study on the Effect of Nb for the Carbon Segregation Behavior Under High Temperature"
    J. Wang et al., Metall. Mater. Trans. B 55 (2024) 1069-1082 | doi: 10.1007/s11663-024-03017-1
  69. "Effects of strain and defects on hydrogen diffusion and trapping in α-iron using a developed Fe-H reactive force field"
    X. Jiang et al., Int. J. Hyd. Energy 58 (2024) 210-222 | doi: 10.1016/j.ijhydene.2024.01.181
  70. "Phase transition lowering in shock compressed single-crystal aluminum: Atomistic insights"
    K. Basavaraj and A. Ray, Phys. Rev. B 109 (2024) 104101 | doi: 10.1103/PhysRevB.109.104101
  71. "Investigating strengthening and softening mechanisms in Al/Ni multilayers via molecular dynamics simulations of uniaxial compression"
    F. Schwarz and R. Spolenak, J. Appl. Phys. 135 (2024) 095302 | doi: 10.1063/5.0190198
  72. "Effects of Chemical Short-Range Order and Temperature on Basic Structure Parameters and Stacking Fault Energies in Multi-Principal Element Alloys"
    S. Mubassira et al., Modelling 5 (2024) 352-366 | doi: 10.3390/modelling5010019
  73. "Twin spacing and grain size dependent tensile deformation mechanism of a nano-ploycrystalline Ni-based alloy"
    J. Chen et al., J. Mater. Res. Tech. 29 (2024) 4306-4316 | doi: 10.1016/j.jmrt.2024.02.175
  74. "Effects of indentation depth and grain size on scratching behavior of nanograin FCC Fe polycrystalline substrate"
    Z. Shi and Y. Meng, Tribol. Int. 193 (2024) 109464 | doi: 10.1016/j.triboint.2024.109464
  75. "Defects Act in an “Introverted” Manner in FeNiCrCoCu High-Entropy Alloy under Primary Damage"
    W. Zhang et al., Metals 14 (2024) 264 | doi: 10.3390/met14030264
  76. "Molecular dynamics simulation of Cr–O–C discrete nuclei to reduce the binding force of nanocrystalline Cu/Ni complexes"
    Z. Hu et al., Comput. Theory 59 (2024) 3531-3543 | doi: 10.1007/s10853-024-09433-7
  77. "Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys"
    V. Fotopoulos et al., ACS Omega 9 (2024) 10286-10298 | doi: 10.1021/acsomega.3c07561
  78. "Alternate activation-annihilation of dislocations realizes the plasticity of sapphire during indentation"
    J. Chen et al., Mater. Design 239 (2024) 112772 | doi: 10.1016/j.matdes.2024.112772
  79. "AlloyManufacturingNet for discovery and design of hardness-elongation synergy in multi-principal element alloys"
    S. Poudel et al., Engin. App. Art. Intell. 132 (2024) 107902 | doi: 10.1016/j.engappai.2024.107902
  80. "Molecular dynamics simulation on the mechanical properties of Zr-Cu metallic nanoglasses with heterogeneous chemical compositions"
    T. Li et al., Front. Mater. 11 (2024) 1355522 | doi: 10.3389/fmats.2024.1355522
  81. "Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage"
    A. Ghahari and H. Raissi, Scientific Reports 14 (2024) 3959 | doi: 10.1038/s41598-024-54214-6
  82. "Effect of layer thickness on mechanical properties of Cu/CoCrFeNi nanolaminates: Implications from a quantitative flow stress model"
    X. Li et al., J. Mater. Res. Tech. 28 (2024) 3485-3493 | doi: 10.1016/j.jmrt.2023.12.218
  83. "Implication of site-specific segregation on grain boundary structural transition and deformation response in nanocrystalline Ni-Nb alloy"
    R.K. Jha et al., Comput. Mater. Science 233 (2024) 112766 | doi: 10.1016/j.commatsci.2023.112766
  84. "Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling"
    X. Wang et al., Metals 14 (2024) 228 | doi: 10.3390/met14020228
  85. "Material deformation mechanism of lamellar twined high–entropy alloys during machining"
    T.-N. Vu et al., Modell. Simul. Mater. Science Engin. 32 (2024) 035009 | doi: 10.1088/1361-651X/ad2541
  86. "Maintain sort order of grain boundary to investigate the deformation mechanism of CoCuFeNiPd high–entropy alloys"
    T.-N. Vu et al., Curr. App. Phys. 59 (2024) 46-59 | doi: 10.1016/j.cap.2023.12.018
  87. "An atomistic study on the HELP mechanism of hydrogen embrittlement in pure metal Fe"
    Md S. Hasan et al., Int. J. Hyd. Energy 57 (2024) 60-68 | doi: 10.1016/j.ijhydene.2023.12.274
  88. "Molecular Dynamics Simulation of 40Cr/Q345 Hot Compression Process"
    Y. Liang et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-024-09251-7
  89. "Atomistic investigation of deformation and fracture of individual structural components of metal matrix composites"
    M. Maździarz and S. Nosewicz, Engin. Frac. Mech. 298 (2024) 109953 | doi: 10.1016/j.engfracmech.2024.109953
  90. "Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations"
    H. Kim et al., Mater. Res. Lett. 12 (2024) 190-198 | doi: 10.1080/21663831.2024.2313104
  91. "Assessing the feasibility of Na6MgCl8 as a material for all-solid-state sodium ion batteries: A theoretical approach"
    Y.A. Zulueta et al., J. Phys. Chem. Solids 188 (2024) 111916 | doi: 10.1016/j.jpcs.2024.111916
  92. "Effect of grain size and wire size on mechanical properties of polycrystalline Ta nanowire: Molecular Dynamics simulation"
    S. Kazanc and C.A. Canbay, Sol. State Commun. 379 (2024) 115421 | doi: 10.1016/j.ssc.2023.115421
  93. "Origin of prestrain-induced cyclic-strain hardening: Multi-scale experimental characterizations and simulations of 7075 aluminum alloy"
    Z. Zhu et al., Mater. Design 238 (2024) 112711 | doi: 10.1016/j.matdes.2024.112711
  94. "Microstructure evolution and the deformation mechanism in nanocrystalline superior-deformed tantalum"
    P. Li et al., Nanoscale 16 (2024) 4826-4840 | doi: 10.1039/D3NR04183B
  95. "A review on the simulation of selective laser melting AlSi10Mg"
    X. Wang et al., Optics Laser Tech. 174 (2024) 110500 | doi: 10.1016/j.optlastec.2023.110500
  96. "Impact of edge dislocation and grain boundaries on mechanical properties in CoCrCuFeNi high entropy alloy"
    M. Khan et al., J. Appl. Phys. 135 (2024) 055103 | doi: 10.1063/5.0185982
  97. "Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes"
    X. Wang et al., Materials 17 (2024) 719 | doi: 10.3390/ma17030719
  98. "Revealing microstructure evolution and strengthening behavior of high-temperature laser shock peened copper"
    J. Liu et al., Mater. Charac. 209 (2024) 113706 | doi: 10.1016/j.matchar.2024.113706
  99. "Quantitative analysis of performance degradation in movable MEMS devices by a multiscale approach"
    J. Cheng et al., Engin. Failure Analysis 159 (2024) 108081 | doi: 10.1016/j.engfailanal.2024.108081
  100. "matscipy: materials science at the atomic scale with Python"
    P. Grigorev et al., Journal of Open Source Software 9 (2024) 5668 | doi: 10.21105/joss.05668
  101. "Atomic irradiation defects induced hardening model in irradiated tungsten based on molecular dynamics and CPFEM"
    P.-D. Lin et al., Int. J. Plast. 174 (2024) 103895 | doi: 10.1016/j.ijplas.2024.103895
  102. "Separating Geometric and Diffusive Contributions to the Surface Nucleation of Dislocations in Nanoparticles"
    R. Ding et al., ACS Nano 18 (2024) 4170-4179 | doi: 10.1021/acsnano.3c09026
  103. "Molecular dynamics simulation of deformation behavior of nanocrystal CuNiAlCo medium-entropy alloys"
    Q. Li et al., Mater. Today Commun. 38 (2024) 108140 | doi: 10.1016/j.mtcomm.2024.108140
  104. "Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations"
    C.-S. Yang and S.-H. Zhang, J. Molec. Model. 30 (2024) 50 | doi: 10.1007/s00894-024-05851-1
  105. "Giant Negative Linear Compressibility, Isosymmetric Phase Transition, and Breathing Effect in a 3D Covalent Organic Framework"
    M. Erkartal, J. Phys. Chem. C 128 (2024) 588-596 | doi: 10.1021/acs.jpcc.3c06949
  106. "Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8 ceramics"
    A. Roy et al., Scientific Reports 14 (2024) 1897 | doi: 10.1038/s41598-024-51222-4
  107. "Revealing the effect of inverse dislocation pileups on the mechanical properties of multi-principal element alloys"
    F. Shuang et al., J. Mater. Science Tech. 190 (2024) 155-171 | doi: 10.1016/j.jmst.2023.12.021
  108. "Molecular dynamics simulations of tensile and creep-ratcheting behaviour of CNT reinforced columnar nanocrystalline Al nanocomposites"
    D.D. Biswajeet et al., Diamond Relat. Mater. 142 (2024) 110850 | doi: 10.1016/j.diamond.2024.110850
  109. "Molecular Dynamics for Materials Modeling: A Practical Approach Using LAMMPS Platform"
    S. Pal and K.V. Reddy, CRC Press (2024) | doi: 10.1201/9781003323495
  110. "Insights into the role of Nb segregation on grain boundary structural transition and mechanical response in a Ni–Nb system"
    R.K. Jha et al., Mater. Chem. Phys. 299 (2024) 127531 | doi: 10.1016/j.matchemphys.2023.127531
  111. "Maximizing the yield stress via synergistic optimization of grain sizes and solute concentrations in extremely fine nanograined metals: A molecular dynamics study"
    H.R. Peng et al., Mater. Today Commun. 38 (2024) 108075 | doi: 10.1016/j.mtcomm.2024.108075
  112. "Influence of strain rate on the compressive behavior of heterogeneous Cu/Ta multilayer: A molecular dynamics simulation study"
    X. Liu et al., Sol. St. Commun. 379 (2024) 115432 | doi: 10.1016/j.ssc.2024.115432
  113. "Effects of grain size and dislocation density on thermally-induced martensitic transformation of nanocrystalline NiTi alloys"
    Z. Zhao et al., J. Alloys Comp. 978 (2024) 173490 | doi: 10.1016/j.jallcom.2024.173490
  114. "Tensile behavior and microstructural evolution of TiMoZrV HEAs: a molecular dynamics study"
    J. Sun et al., Appl. Phys. A 130 (2024) 95 | doi: 10.1007/s00339-023-07255-z
  115. "Deep convolutional neural networks to restore single-shot electron microscopy images"
    I. Lobato et al., npj Comput. Mater. 10 (2024) 10 | doi: 10.1038/s41524-023-01188-0
  116. "The effects of grain size and fractal porosity on thermal conductivity of nano-grained graphite: A molecular dynamics study"
    Q. Wang et al., Int. J. Heat Mass Transf. 220 (2024) 125030 | doi: 10.1016/j.ijheatmasstransfer.2023.125030
  117. "A multiscale FEM-MD coupling method for investigation into atomistic-scale deformation mechanisms of nanocrystalline metals under continuum-scale deformation"
    Y. Yamazaki et al., Phys. Scripta 99 (2024) 025408 | doi: 10.1088/1402-4896/ad1c1e
  118. "Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations"
    X. Zhang et al., Comput. Theory 59 (2024) 535-547 | doi: 10.1007/s10853-023-09242-4
  119. "The Plastic Deformation Mechanism in Nano-Polycrystalline Al/Mg Layered Composites: A Molecular Dynamics Study"
    Z. Li et al., Nanomater. 14 (2024) 114 | doi: 10.3390/nano14010114
  120. "Initial Vacancy-Dependent High-Temperature Creep Behavior of Nanocrystalline Ni by Molecular Dynamics Simulation"
    Y. Cui et al., Coatings 14 (2024) 63 | doi: 10.3390/coatings14010063
  121. "Effect of irradiation on mechanical properties of symmetrical grain boundaries in BCC tungsten: an atomistic study"
    P. Lin et al., Appl. Phys. A 130 (2024) 69 | doi: 10.1007/s00339-023-07203-x
  122. "Structural transition and migration of incoherent twin boundary in diamond"
    K. Tong et al., Nature 626 (2024) 79-85 | doi: 10.1038/s41586-023-06908-6
  123. "Phonon thermal transport in bilayer polycrystalline graphene nanoribbons: effects of interlayer interaction, grain size, and vacancy defects"
    Z.-Q. Yang et al., AAPPS Bull. 34 (2024) 1 | doi: 10.1007/s43673-023-00111-5
  124. "Mechanical property evaluation of thin film metallic glasses via molecular dynamics and finite element analyses"
    S. Lee et al., J. Non-Cryst. Solids 624 (2024) 122695 | doi: 10.1016/j.jnoncrysol.2023.122695
  125. "Atomistic Defect Interactions in Aluminum, Copper and Nickel: Edge Dislocations and ⟨112⟩-Axis Symmetric Tilt Grain Boundaries"
    L. Li et al., Mater. Trans. 65 (2024) 1-10 | doi: 10.2320/matertrans.MT-M2023113
  126. "Comparison of lubrication mechanism and friction behavior of graphene on stainless steel substrate at different scales"
    W. Guo et al., Appl. Surf. Science 649 (2024) 159192 | doi: 10.1016/j.apsusc.2023.159192
  127. "Studying the effects of Nb on high-temperature deformation in TiAl alloys using atomistic simulations"
    A. Chandran et al., Mater. Design 237 (2024) 112596 | doi: 10.1016/j.matdes.2023.112596
  128. "Effect of Hf and Al on Self-Diffusion in Amorphous Silica Using Molecular Dynamics"
    J.G. Balasubramanian and P.K.Ray, JOM 76 (2024) 941-950 | doi: 10.1007/s11837-023-06323-2
  129. "Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy"
    Y. Jiang et al., Nanoscale 16 (2024) 447-461 | doi: 10.1039/D3NR03600F
  130. "Effects of P segregation on deformation mechanism in Ni-P nanocrystalline by atomic simulations"
    Q. Xiao et al., Mater. Today Commun. 38 (2024) 107766 | doi: 10.1016/j.mtcomm.2023.107766
  131. "Molecular dynamics study on the effect of grain size on the plastic deformation of Fe-Cr-Ni alloy nanopolycrystals"
    C. Dong and W. Jiang, Mater. Today Commun. 38 (2024) 107770 | doi: 10.1016/j.mtcomm.2023.107770
  132. "Structural optimization strategies for improving the maximum strength of gradient nanotwinned metals"
    X. Ding et al., Mech. Mater. 189 (2024) 104876 | doi: 10.1016/j.mechmat.2023.104876
  133. "Dislocation evolution mechanism of plastic deformation process of AZ31 magnesium alloy with different grain size"
    C. Xue et al., Comput. Mater. Science 231 (2024) 112606 | doi: 10.1016/j.commatsci.2023.112606
  134. "Microstructure-driven mechanical and electromechanical phenomena in additively manufactured nanocrystalline zinc oxide"
    R.A. Gallivan et al., Nanotechnology 35 (2024) 065706 | doi: 10.1088/1361-6528/ad0984
  135. "Graphene enables equiatomic FeNiCrCoCu high-entropy alloy with improved TWIP and TRIP effects under shock compression"
    H. Xie et al., J. Mater. Science Tech. 170 (2024) 186-199 | doi: 10.1016/j.jmst.2023.06.035
  136. "Mechanical property evaluation of thin film metallic glasses via molecular dynamics and finite element analyses"
    S. Lee et al., J. Non-Cryst. Sol. 624 (2024) 122695 | doi: 10.1016/j.jnoncrysol.2023.122695
  137. "Subgrain-assisted spontaneous grain refinement in rapid solidification of undercooled melts"
    J. Zhang et al., J. Mater. Science Tech. 174 (2024) 234-248 | doi: 10.1016/j.jmst.2023.06.068
  138. "Hydrogen trapping and diffusion in polycrystalline nickel: The spectrum of grain boundary segregation"
    Y. Ding et al., J. Mater. Science Tech. 173 (2024) 225-236 | doi: 10.1016/j.jmst.2023.07.027
  139. "High Temperature Tensile and Compressive Behaviors of Nanostructured Polycrystalline AlCoCrFeNi High Entropy Alloy: A Molecular Dynamics Study"
    S. Yoon et al., J. Engin. Mater. Tech. 146 (2024) 021003 | doi: 10.1115/1.4063802
  140. "Surface atom migration-involved two-dimensional nucleation and growth of nanotwinned copper in DC electrodeposition"
    P. Chen et al., Acta Mater. 262 (2024) 119468 | doi: 10.1016/j.actamat.2023.119468
  141. "Development of a velocity measurement method for a microparticle projectile and high-speed impact testing of metallic materials for grain refinement"
    M. Kajihara et al., Acta Mater. 262 (2024) 119467 | doi: 10.1016/j.actamat.2023.119467
  142. "Pyrough: A tool to build 3D samples with rough surfaces for atomistic and finite-element simulations"
    H. Iteney et al., Comput. Phys. Commun. 295 (2024) 108958 | doi: 10.1016/j.cpc.2023.108958
  143. "Atomic insights into hydrogen peroxide decomposition on the surface of pure and pre-treated silver: A reactive molecular dynamics simulation study"
    X. Zhao et al., Appl. Surf. Science 644 (2024) 158701 | doi: 10.1016/j.apsusc.2023.158701
  144. "Atomic insights into the tensile behavior of carbon nanotube with different geometrical characteristics embedded in nickel matrix"
    Y. Yan et al., Diamond Rel. Mater. 141 (2024) 110576 | doi: 10.1016/j.diamond.2023.110576
  145. "FEDIS: A set of algorithms for defect identification"
    Y. Wang et al., Int. J. Mod. Phys. C 35 (2024) 2450012 | doi: 10.1142/S0129183124500128
  146. "Deep machine learning, molecular dynamics and experimental studies of liquid Al-Cu-Co alloys"
    L.V. Kamaeva et al., J. Molec. Liq. 393 (2024) 123659 | doi: 10.1016/j.molliq.2023.123659
  147. "Structural evolutions under surface oxidation of AgPd Alloy: From Orientation, composition and strain effects to catalytic application"
    L. Guo et al., Appl. Surf. Science 648 (2024) 159026 | doi: 10.1016/j.apsusc.2023.159026
  148. "Investigation of Edge Dislocation Mobility in Ni-Co Solid Solutions by Molecular Dynamics Simulation"
    R. Liu et al., Mater. Today Commun. 38 (2024) 107779 | doi: 10.1016/j.mtcomm.2023.107779
  149. "Atomistic Simulations of Dislocation Activity in Si Nanofibers in Al-Si Eutectics"
    W. Wu et al., Acta Mater. 264 (2024) 119569 | doi: 10.1016/j.actamat.2023.119569
  150. "On the strain delocalization mechanism of Cu/Nb nanolayered composites with amorphous interfacial layers"
    Y. Wang et al., Int. J. Plast. 172 (2024) 103856 | doi: 10.1016/j.ijplas.2023.103856
  151. "Extra strengthening and Bauschinger effect in gradient high-entropy alloy: A molecular dynamics study"
    X. Du et al., Int. J. Mech. Sciences 264 (2024) 108829 | doi: 10.1016/j.ijmecsci.2023.108829
  152. "ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts"
    M. Nyepetsi et al., Molec. Simul. 50 (2024) 178-190 | doi: 10.1080/08927022.2023.2283539
  153. "The Optimum Grain Size of Nanocrystalline CuNi Alloy with Grain Boundary Segregation Structure"
    M. Chen, Cryst. Growth Des. 24 (2024) 262-268 | doi: 10.1021/acs.cgd.3c01009
  154. "Unexpected deformation-induced martensitic phase transformations in Ni–Cr and Ni–Cr–Fe alloys"
    C.D. Clement et al., Mater. Science Engin. A 892 (2024) 146029 | doi: 10.1016/j.msea.2023.146029
  155. "Atomic insight into mechanical behavior of AuPt alloys"
    G. Luo et al., Int. J. Mech. Sciences 263 (2024) 108778 | doi: 10.1016/j.ijmecsci.2023.108778
  156. "Going against the Grain: Atomistic Modeling of Grain Boundaries in Solid Electrolytes for Solid-State Batteries"
    J.A. Dawson, ACS Mater. Au 4 (2024) 1-13 | doi: 10.1021/acsmaterialsau.3c00064
  157. "Molecular Dynamics Study on Adding Tungsten-Carbide Grains to 304 Stainless Steel Polycrystals"
    C. Dong and W. Jiang, Phys. Stat. Sol. B 261 (2024) 2300282 | doi: 10.1002/pssb.202300282
  158. "Atomistic simulation of rolling contact fatigue behavior of a face-centered cubic material (nickel)"
    P. Goswami et al., Fatigue Frac. Engin. Mater. Struct. 47 (2024) 439-452 | doi: 10.1111/ffe.14196
  159. "Unraveling the relationship between the structural features and solubility properties in Sr-containing bioactive glasses"
    R. Zhao et al., Ceram. Internat. 50 (2024) 4245-4255 | doi: 10.1016/j.ceramint.2023.07.240
  160. "Electro-plastic effect on the indentation of calcium fluoride"
    J. Zhan et al., Int. J. Mech. Sciences 261 (2024) 108693 | doi: 10.1016/j.ijmecsci.2023.108693
  161. "Dislocation–grain boundary interactions in Ta: numerical, molecular dynamics, and machine learning approaches"
    A. Kedharnath et al., J. Mater. Science 59 (2024) 243-257 | doi: 10.1007/s10853-023-09167-y
  162. 2023
  163. "Effects of Bi Inclusion on Tensile Mechanical Property and Deformation Mechanism of Nanopolycrystalline Fe: A Molecular Dynamics study"
    J. Zhang et al., Phys. Metals Metallogr. 124 (2023) 1632-1643 | doi: 10.1134/S0031918X23601932
  164. "Impact of crystalline orientation on Cu–Cu solid-state bonding behavior by molecular dynamics simulations"
    H. Tatsumi et al., Scientific Reports 13 (2023) 23030 | doi: 10.1038/s41598-023-50427-3
  165. "Role of crystallographic orientation in material behaviour under nanoindentation: Molecular Dynamics study"
    A. Kurgan and L. Madej, Materials Science-Poland 41 (2023) 18-26 | doi: 10.2478/msp-2023-0032
  166. "Atomistic Simulation of Self-Diffusion and Diffusion of Со along [2110] Symmetric Tilt Grain Boundaries in α-Ti"
    M.G.Urazaliev et al., Phys. Metals Metallogr. 124 (2023) 923-933 | doi: 10.1134/S0031918X23601567
  167. "Atomistic Simulation of Plastic Deformations in Hydrogen-Saturated Two-Phase Al/θ' Bicrystals"
    P.A. Bezborodova et al., Phys. Metals Metallogr. 124 (2023) 857-869 | doi: 10.1134/S0031918X23601580
  168. "Multiscale modeling of particle-induced damage in AA7075 aluminum sheet at large plastic strains"
    A. Sarmah et al., Int. J. Plast. 169 (2023) 103741 | doi: 10.1016/j.ijplas.2023.103741
  169. "Shear Strength of Al–Cu Alloys with Different Types of Hardening Precipitates: Molecular Dynamics and Continuum Modeling"
    P.A. Bezborodova et al., Bull. Russ. Acad. Sci. Phys. 87 (2023) 1594-1600 | doi: 10.3103/S1062873823703744
  170. "Revealing the deformation mechanisms of⟨110⟩ symmetric tilt grain boundaries in CoCrNi medium-entropy alloy"
    D. Hua et al., Int. J. Plast. 171 (2023) 103832 | doi: 10.1016/j.ijplas.2023.103832
  171. "Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary"
    P. Lin et al., Materials 16 (2023) 7497 | doi: 10.3390/ma16237497
  172. "A quantitative insight into strain hardening behavior of typical Hadfield steel under dynamic load"
    J.H. Zhao et al., J. Mater. Res. Tech. 27 (2023) 8050-8061 | doi: 10.1016/j.jmrt.2023.11.223
  173. "Double strengthening induced by grain boundary segregation of solute elements in gradient nano Ni–Co alloys"
    W. Zhang et al., Phys. Chem. Chem. Phys. 25 (2023) 32142-32150 | doi: 10.1039/D3CP03613H
  174. "Atomic mixing mechanisms in nanocrystalline Cu/Ni composites under continuous shear deformation and thermal annealing"
    N. Chen et al., J. Mater. Res. Tech. 27 (2023) 6792-6798 | doi: 10.1016/j.jmrt.2023.11.089
  175. "Transformation- and twinning-induced plasticity in phase-separated bcc Nb-Zr alloys: an atomistic study"
    Md. Mahmudul Hasan et al., J. Mater. Science (accepted) | doi: 10.1007/s10853-023-09078-y
  176. "Atomic scale melting/solidification behavior and structural evolutions of AlCoCrFeNi high-entropy alloy during selective laser melting process"
    M. Moradi-Ganjeh et al., J. Mater. Res. Tech. 27 (2023) 6811-6821 | doi: 10.1016/j.jmrt.2023.11.149
  177. "Lightweight Extendable Stacking Framework for Structure Classification in Atomistic Simulations"
    Y. Deng et al., J. Chem. Theory Comput. 19 (2023) 8332-8339 | doi: 10.1021/acs.jctc.3c00838
  178. "An Investigation of the Growth of Fatigue Cracks in Single Crystal Superelastic NiTi Under High Strain Level Using Molecular Dynamics Simulations"
    S. Ataollahi et al., Arab. J. Science Engin. (accepted) | doi: 10.1007/s13369-023-08460-x
  179. "Plastic Deformation in Aluminum Columnar Nanograins"
    S. Dong and C. Zhou, Nanostruc. Mater. Extreme Env. (accepted) | doi: 10.1007/s11837-023-06247-x
  180. "Effect of Temperature, Pressure, Crystal Defect Types, and Densities on the Mechanical Behavior of Tungsten under Tensile Deformation: A Molecular Dynamics Simulation Study"
    A. Alivaliollahi et al., Nucl. Mater. Energy 37 (2023) 101555 | doi: 10.1016/j.nme.2023.101555
  181. "Correlation between grain size and dynamic response of NiTi alloy during intense shock-induced multi-spallation"
    X. Wu et al., Mater. Res. Today 37 (2023) 107515 | doi: 10.1016/j.mtcomm.2023.107515
  182. "Shock response of single crystal rhenium: Effect of crystallographic orientation"
    M. Hu et al., J. Mater. Res. Tech. 27 (2023) 4812-4824 | doi: 10.1016/j.jmrt.2023.10.248
  183. "First-Principles Study of Adsorption of Pb Atoms on 3C-SiC"
    M. Komorowicz et al., Materials 16 (2023) 6700 | doi: 10.3390/ma16206700
  184. "Insights into the influence of Ni4Ti3 precipitates and martensite transformation on the glide of a[100] dislocation in austenitic NiTi alloys: an atomistic simulation study"
    Z. Li et al., J. Mater. Res. Tech. 27 (2023) 7548-7561 | doi: 10.1016/j.jmrt.2023.10.186
  185. "Investigation on wear-resistance of nanocrystalline Pt-Au by molecular dynamics simulations"
    T. Pradhan et al., Tribo. Int. 189 (2023) 108966 | doi: 10.1016/j.triboint.2023.108966
  186. "Unveiling Mechanisms of Self-Healing in CoCrFeMnNi/HfNbTaTiZr Dual-Phase High-Entropy Alloys: A Molecular Dynamics Simulation Study"
    S.-P. Ju et al., Mater. Today Commun. 37 (2023) 107421 | doi: 10.1016/j.mtcomm.2023.107421
  187. "Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids"
    Y. Zhong et al., npj Comput. Mater. 9 (2023) 182 | doi: 10.1038/s41524-023-01130-4
  188. "Resonance with surface waves induces forbidden velocity bands in dislocation glide"
    A.T. Duong and M.J. Demkowicz, J. Mech. Phys. Solids 180 (2023) 105422 | doi: 10.1016/j.jmps.2023.105422
  189. "Automated potential development workflow: Application to BaZrO3"
    A.I. Duff et al., Comput. Phys. Commun. 293 (2023) 108896 | doi: 10.1016/j.cpc.2023.108896
  190. "Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting"
    D.-K. Nguyen et al., Modell. Simul. Mater. Science Engin. 31 (2023) 085010 | doi: 10.1088/1361-651X/ad0316
  191. "Effects of nanotwins and stacking faults on the mechanical properties of CrCoNi medium-entropy alloys"
    J. Li et al., J. Mater. Res. Tech. 27 (2023) 3447-3458 | doi: 10.1016/j.jmrt.2023.10.144
  192. "Interaction of displacement cascades with {1012} and {1011} twin boundaries in zirconium: A molecular dynamic study"
    H. Wang et al., J. Mater. Res. Tech. 27 (2023) 3362-3373 | doi: 10.1016/j.jmrt.2023.10.155
  193. "Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation: A Molecular Dynamics Study"
    P. Zhang et al., Acta Mater. Sinica (English Letters) 36 (2023) 2089-2099 | doi: 10.1007/s40195-023-01610-y
  194. "Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?"
    M. Wagih and C. Schuh, Scripta Mater. 237 (2023) 115716 | doi: 10.1016/j.scriptamat.2023.115716
  195. "Microstructure evolution of AZ80 magnesium alloy in semi-solid compression by molecular dynamics simulation"
    X. Zhang et al., J. Mater. Res. Tech. 26 (2023) 4455-4468 | doi: 10.1016/j.jmrt.2023.08.209
  196. "Molecular dynamic simulation of kinetics of fcc–bcc heterointerface in phase transformation of iron and carbon steel"
    R. Isozaki and Y. Shibuta, ISIJ International (accepted) | doi: 10.2355/isijinternational.ISIJINT-2023-153
  197. "A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion"
    X. Peng et al., Comput. Mater. Science 230 (2023) 112490 | doi: 10.1016/j.commatsci.2023.112490
  198. "Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces"
    Q. Yue et al., Diamond Related Mater. 140 (2023) 110514 | doi: 10.1016/j.diamond.2023.110514
  199. "Anisotropic plasticity mechanisms in a newly synthesised High Entropy Alloy investigated using atomic simulations and nanoindentation experiments"
    P. Fan et al., J. Alloys Comp. 970 (2023) 172541 | doi: 10.1016/j.jallcom.2023.172541
  200. "Dislocation breakaway from nanoparticle array linear complexions: Plasticity mechanisms and strength scaling laws"
    D. Singh et al., Materialia 32 (2023) 101929 | doi: 10.1016/j.mtla.2023.101929
  201. "Temperature Effect on the Deformation Behavior in Nanocrystalline Magnesium under Compression: An Atomistic Study"
    C. Zhang et al., Crystals 13 (2023) 1479 | doi: 10.3390/cryst13101479
  202. "Coalescence of Al0.3CoCrFeNi polycrystalline high-entropy alloy in hot-pressed sintering: a molecular dynamics and phase-field study"
    Q. Guo et al., npj Comput. Mater. 9 (2023) 185 | doi: 10.1038/s41524-023-01139-9
  203. "Effect of temperature on the creep properties of polycrystalline Cu-Ni alloy: insight from molecular dynamics simulation"
    M.L. Ekardi et al., J. Phys.: Conf. Ser. 2596 (2023) 012010 | doi: 10.1088/1742-6596/2596/1/012010
  204. "An atomistic study on grain-size and temperature effects on mechanical properties of polycrystal CoCrFeNi high-entropy alloys"
    L. Xie et al., Mater. Today Commun. 37 (2023) 107264 | doi: 10.1016/j.mtcomm.2023.107264
  205. "Wetting and spreading behavior of AgCuTi on Ti substrate: A molecular dynamics study"
    Y. Li et al., J. Mater. Res. Tech. 27 (2023) 1808-1818 | doi: 10.1016/j.jmrt.2023.10.031
  206. "Novel green chemical mechanical polishing for an aluminum alloy and mechanisms interpreted by molecular dynamics simulations and measurements"
    Y. Li et al., Surf. Interf. 42 (2023) 103493 | doi: 10.1016/j.surfin.2023.103493
  207. "Descriptor for slip-induced crack blunting in refractory ceramics"
    D.G. Sangiovanni et al., Phys. Rev. Mater. 7 (2023) 103601 | doi: 10.1103/PhysRevMaterials.7.103601
  208. "Athermal evolution of nanocrystalline tungsten driven by irradiation"
    P.-W. Ma et al., J. Nucl. Mater. 586 (2023) 154662 | doi: 10.1016/j.jnucmat.2023.154662
  209. "Deep Learning in Classifying Structures for Crystal Systems of Pure Metals"
    Y. Li, Mater. Transac. 64 (2023) 2547-2552 | doi: 10.2320/matertrans.MT-M2022214
  210. "Investigation of chemical short range order strengthening in a model Fe–12Ni–18Cr (at. %) stainless steel alloy: A modeling and experimental study"
    K. Chu et al., Acta Mater. 261 (2023) 119385 | doi: 10.1016/j.actamat.2023.119385
  211. "Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing"
    C. Gu et al., Opt. Laser Tech. 165 (2023) 109629 | doi: 10.1016/j.optlastec.2023.109629
  212. "Effects of twin thicknesses on incoherent twin-boundary structures in face-centered cubic metals"
    Z. Wang et al., Science China Mater. 66 (2023) 4342-4348 | doi: 10.1007/s40843-023-2572-2
  213. "Atomic insights into the effect of rapid heating pretreatment on the mechanical stability of ⟨100⟩ symmetrical tilt GBs in nanocrystalline materials"
    Y. Wang et al., J. Appl. Phys. 134 (2023) 125104 | doi: 10.1063/5.0166511
  214. "Effect of stainless-steel substrate grain boundaries on surface graphene morphology and nano-friction behavior"
    W. Guo et al., Appl. Surf. Science 641 (2023) 158542 | doi: 10.1016/j.apsusc.2023.158542
  215. "Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation"
    Y. Wang et al., Mater. Chem. Phys. 310 (2023) 128489 | doi: 10.1016/j.matchemphys.2023.128489
  216. "The tensile and compressive deformation mechanisms of the Cu/Al2Cu/Al-layered composites via molecular dynamics simulation"
    X. Bian et al., Appl. Phys. A 129 (2023) 719 | doi: 10.1007/s00339-023-07002-4
  217. "Study on Cu6Sn5 morphology and grain orientation transition at the interface of (111) nt-Cu and liquid Sn"
    Z. Sa et al., J. Mater. Res. Tech. 26 (2023) 9112-9126 | doi: 10.1016/j.jmrt.2023.09.189
  218. "In situ TEM observations and molecular dynamics simulations of deformation defect activities in Mg via nanoindentation"
    Y.-C. Lai et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2023.08.013
  219. "High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study"
    L. Capaldi and F. Sansoz, Acta Mater. 258 (2023) 119229 | doi: 10.1016/j.actamat.2023.119229
  220. "Study on incompatible mechanism in chemical mechanical polishing of the novel graphite/diamond composite"
    J. Chen et al., Appl. Surf. Science 641 (2023) 158500 | doi: 10.1016/j.apsusc.2023.158500
  221. "Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations"
    M.E. Trybula et al., Crystals 13 (2023) 1376 | doi: 10.3390/cryst13091376
  222. "Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation"
    J. Zhang et al., J. Mater. Res. Tech. 26 (2023) 7072-7081 | doi: 10.1016/j.jmrt.2023.09.078
  223. "Sintering mechanism of CaO during carbonation reaction in the presence of water vapor"
    C. Li et al., Proc. Combust. Inst. 39 (2023) 4467-4476 | doi: 10.1016/j.proci.2022.08.040
  224. "Investigation of Li2O/Na2O effect on the atomic structure and mechanical properties of aluminosilicate glasses using molecular dynamics simulation, Raman and NMR spectroscopy"
    Y. Yang et al., J. Non-Cryst. Sol. 617 (2023) 122504 | doi: 10.1016/j.jnoncrysol.2023.122504
  225. "Atomistic insights into the synergistic effect of nanotwins and nano-precipitates on the mechanical behavior of superalloys"
    L. Jiao et al., Mech. Mater. 186 (2023) 104806 | doi: 10.1016/j.mechmat.2023.104806
  226. "Molecular Dynamics Simulation Study on Impact of Interface Chemistry on Pearlite Mechanical Response"
    H. Zhang et al., Mater. Res. Express 10 (2023) | doi: 10.1088/2053-1591/acf916
  227. "Effects of bismuth nanoparticles on the nano-cutting properties of single-crystal iron materials: a molecular dynamics study"
    M. Wang et al., Appl. Phys. A 129 (2023) 687 | doi: 10.1007/s00339-023-06953-y
  228. "Molecular dynamics simulations of ultrasonic vibration-assisted grinding of polycrystalline iron: Nanoscale plastic deformation mechanism and microstructural evolution"
    W. Huang et al., Appl. Surf. Science 640 (2023) 158440 | doi: 10.1016/j.apsusc.2023.158440
  229. "Numerical simulation of nano-cutting behaviors for polycrystalline γ-TiAl alloy: The effect of grain sizes"
    H. Cao et al., J. Manufac. Processes 102 (2023) 169-181 | doi: 10.1016/j.jmapro.2023.07.047
  230. "Coarse-grained molecular dynamic model for metallic materials"
    L. Chalamet et al., Comput. Mater. Science 228 (2023) 112306 | doi: 10.1016/j.commatsci.2023.112306
  231. "Surface morphology of polycrystalline cerium–lanthanum alloy in nanometric cutting"
    J. Ren et al., J. Manufac. Processes 101 (2023) 714-720 | doi: 10.1016/j.jmapro.2023.05.111
  232. "Atomistic study of the properties and behavior under uniaxial tensile stress of some representative UO2 grain boundaries"
    Z.A. Manarosoa et al., Comput. Mater. Science 228 (2023) 112314 | doi: 10.1016/j.commatsci.2023.112314
  233. "Spin-lattice-dynamics analysis of magnetic properties of iron under compression"
    G. dos Santos et al., Scientific Reports 13 (2023) 14282 | doi: 10.1038/s41598-023-41499-2
  234. "Subgrain-assisted spontaneous grain refinement in rapid solidification of undercooled melts"
    J. Zhang et al., J. Mater. Science Tech. 174 (2023) 234-248 | doi: 10.1016/j.jmst.2023.06.068
  235. "Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations"
    F. Schwarz and R. Spolenak, Phys. Rev. Materials 7 (2023) 083603 | doi: 10.1103/PhysRevMaterials.7.083603
  236. "polyGraft 1.0: A program for molecular structure and topology generation of polymer-grafted hybrid nanostructures"
    G. Chen, J. Comput. Chem. 44 (2023) 2230-2239 | doi: 10.1002/jcc.27206
  237. "Molecular Dynamics Simulation of Interaction between Edge Dislocations and Stable β-Phase Precipitates in Aluminum Alloy"
    J. Li et al., Phys. Stat. Sol. B 260 (2023) 2300246 | doi: 10.1002/pssb.202300246
  238. "Predicting elastic and plastic properties of small iron polycrystals by machine learning"
    M. Mińkowski and L. Laurson, Scientific Reports 13 (2023) 13977 | doi: 10.1038/s41598-023-40974-0
  239. "Atomistic simulations of pipe diffusion in bcc transition metals"
    S. Starikov et al., Acta Mater. 260 (2023) 119294 | doi: 10.1016/j.actamat.2023.119294
  240. "Atomistic modeling of Mg-Al-Zn solid–liquid interfacial free energy"
    Y. Sun and Y. Chen, Comput. Mater. Science 229 (2023) 112398 | doi: 10.1016/j.commatsci.2023.112398
  241. "Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy"
    Z. Guo et al., Modell. Simul. Mater. Science Engin. 31 (2023) 065017 | doi: 10.1088/1361-651X/acea3c
  242. "Grain size and scratching depth dependent tribological characteristics of CrCoNi medium-entropy alloy coatings: A molecular dynamics simulation study"
    J. Zhang et al., Surf. Coat. Tech. 468 (2023) 129772 | doi: 10.1016/j.surfcoat.2023.129772
  243. "Effect of periodic image interactions on kink pair activation of screw dislocation"
    F. Shuang et al., Comput. Mater. Science 228 (2023) 112369 | doi: 10.1016/j.commatsci.2023.112369
  244. "The spectrum of interstitial solute energies in polycrystals"
    M. Wagih and C.A. Schuh, Scripta Mater. 235 (2023) 115631 | doi: 10.1016/j.scriptamat.2023.115631
  245. "Effect of Loading Method, Temperature, and Twin Defects on the Mechanical Behavior of Nanocrystalline Ni with Gradient Spacing Twin Structure"
    W. Zhang et al., Cryst. Growth Des. 23 (2023) 6136-6148 | doi: 10.1021/acs.cgd.3c00640
  246. "Temperature, Strain Rate, and Point Vacancy Dependent Anisotropic Mechanical Behaviors of Titanium Carbide (Ti3C2) MXene: A Molecular Dynamics Study"
    Md.M. Hassan et al., Mater. Today Commun. 37 (2023) 106898 | doi: 10.1016/j.mtcomm.2023.106898
  247. "Effect of Al2Cu constituent layer thickness discrepancy on the tensile mechanical behavior of Cu/Al2Cu/Al layered composites: a molecular dynamics simulation"
    X. Bian et al., Nanotech. 34 (2023) 445702 | doi: 10.1088/1361-6528/acec7c
  248. "Energetic contributions to deformation twinning in magnesium"
    E. Kapan et al., Modell. Simul. Mater. Science Engin. 31 (2023) 075002 | doi: 10.1088/1361-651X/acec8c
  249. "Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot Isostatic Pressing Process"
    C. Gu et al., Materials 16 (2023) 5626 | doi: 10.3390/ma16165626
  250. "Stacking fault-induced strengthening mechanism in thermoelectric semiconductor Bi2Te3"
    X. Huang et al., Matter 6 (2023) 3087-3098 | doi: 10.1016/j.matt.2023.07.017
  251. "Effect of Pyramidal Plane II Twinning in Tensile Deformation on Tensile–Compression Yield Asymmetry in Three Orthogonal Directions of Mg Alloy"
    X. Zhang et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-023-08588-9
  252. "Dissociation of edge and screw pyramidal I and II dislocations in magnesium"
    Y. Yang et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2023.06.013
  253. "The incorporation of xenon at point defects and bubbles in uranium mononitride"
    J.J. Li et al., J. Nucl.. Mater. 586 (2023) 154656 | doi: 10.1016/j.jnucmat.2023.154656
  254. "Unveiling the multifaceted properties of a 3d covalent-organic framework: Pressure-induced phase transition, negative linear compressibility and auxeticity"
    M. Erkartal, Comput. Mater. Science 227 (2023) 112275 | doi: 10.1016/j.commatsci.2023.112275
  255. "First-principles investigation on diffusion in stishovite and CaCl2-type silica: Implication for MORB viscosity in the lower mantle"
    B. Chen et al., Earth Planet. Science Lett. 615 (2023) 118198 | doi: 10.1016/j.epsl.2023.118198
  256. "The Shock-Induced Deformation and Spallation Failure of Bicrystal Copper with a Nanoscale Helium Bubble via Molecular Dynamics Simulations"
    Q. Zhu et al., Nanomater. 13 (2023) 2308 | doi: 10.3390/nano13162308
  257. "Mechanism of nanoscale helium bubbles influencing dynamic tensile response of polycrystalline copper"
    Q. Zhu et al., Mech. Mater. 185 (2023) 104755 | doi: 10.1016/j.mechmat.2023.104755
  258. "The growth and coalescence of helium bubbles in bicrystal copper under tension"
    Q. Zhu et al., J. Nucl. Mater. 582 (2023) 154489 | doi: 10.1016/j.jnucmat.2023.154489
  259. "An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method"
    S. Ataollahi et al., Comput. Mater. Science 227 (2023) 112278 | doi: 10.1016/j.commatsci.2023.112278
  260. "Effect of Room-Temperature Pre-rolling and Pre-cryorolling on Natural Aging and Bake Hardening Response of an Al–Mg–Si Alloy"
    J. Xing et al., Metall. Mater. Trans. A 54 (2023) 3709-3732 | doi: 10.1007/s11661-023-07150-5
  261. "Surface morphology of polycrystalline cerium–lanthanum alloy in nanometric cutting"
    J. Ren et al., J. Manufac. Processes 101 (2023) 714-720 | doi: 10.1016/j.jmapro.2023.05.111
  262. "Study on micro-crack propagation mechanism in different positions of single crystal titanium at nanoscale"
    J. Li et al., Materials Today Commun. 36 (2023) 106562 | doi: 10.1016/j.mtcomm.2023.106562
  263. "Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates"
    A.V. Karavaev et al., Comput. Mater. Science 229 (2023) | doi: 10.1016/j.commatsci.2023.112383
  264. "Graphene enables equiatomic FeNiCrCoCu high-entropy alloy with improved TWIP and TRIP effects under shock compression"
    H. Xie et al., J. Mater. Science Tech. 170 (2023) 186-199 | doi: 10.1016/j.jmst.2023.06.035
  265. "Anisotropic crystal orientations dependent mechanical properties and fracture mechanisms in zinc blende ZnTe nanowires"
    A.S.M. Jannatul Islam et al., RSC Advances 13 (2023) 22800-22813 | doi: 10.1039/D3RA03825D
  266. "Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing"
    C. Gu et al., Optics Laser Tech. 165 (2023) 109629 | doi: 10.1016/j.optlastec.2023.109629
  267. "Atomistic study of the properties and behavior under uniaxial tensile stress of some representative UO2 grain boundaries"
    Z.A. Manorosoa et al., Comput. Mater. Science 228 (2023) 112314 | doi: 10.1016/j.commatsci.2023.112314
  268. "Investigation of the Micromechanical Behavior of a Ti68Nb7Ta3Zr4Mo18 (at.%) High-Entropy Alloy"
    J. Wang et al., Materials 16 (2023) 5126 | doi: 10.3390/ma16145126
  269. "A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability"
    F. Baras et al., Nanomaterials 13 (2023) 2134 | doi: 10.3390/nano13142134
  270. "Planar slip triggered by successive dislocation-precipitate interaction in titanium alloys"
    H. Guo et al., Mater. Science Engin. A 882 (2023) 145468 | doi: 10.1016/j.msea.2023.145468
  271. "Effect of Loading Method, Temperature, and Twin Defects on the Mechanical Behavior of Nanocrystalline Ni with Gradient Spacing Twin Structure"
    W. Zhang et al., Cryst. Growth Des. 23 (2023) 6136-6148 | doi: 10.1021/acs.cgd.3c00640
  272. "On the influence of enthalpy of formation on lattice distortion and intrinsic ductility of concentrated refractory alloys"
    S.M. Shaikh et al., J. Appl. Phys. 134 (2023) 035102 | doi: 10.1063/5.0157728
  273. "Phonon thermal transport in polycrystalline graphene:Effects of grain, vacancy and strain"
    Z. Yang et al., Int. J. Heat Mass Transf. 209 (2023) 124057 | doi: 10.1016/j.ijheatmasstransfer.2023.124057
  274. "A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary"
    G. Righi et al., Acta Mater. 257 (2023) 119148 | doi: 10.1016/j.actamat.2023.119148
  275. "Grain size dependence of microstructure and mechanical properties of nanocrystalline TC4 alloy studied by molecular dynamic simulation"
    K. Ma et al., Phys. Lett. A 481 (2023) 129000 | doi: 10.1016/j.physleta.2023.129000
  276. "Investigation on plastic deformation mechanism of gradient nano-polycrystalline pure titanium by atomic simulation"
    T. Lin et al., Vacuum 215 (2023) 112396 | doi: 10.1016/j.vacuum.2023.112396
  277. "Interaction between ½⟨110⟩{001} dislocations and {110} prismatic loops in uranium dioxide: Implications for strain-hardening under irradiation"
    M. Borde et al., Int. J. Plast. 168 (2023) 103702 | doi: 10.1016/j.ijplas.2023.103702
  278. "Atomic simulation study on the effect of nanotwin on the compression behavior of Mg-Y alloys"
    W. Mei et al., J. Mater. Res. Tech. 25 (2023) 6369-6379 | doi: 10.1016/j.jmrt.2023.07.067
  279. "Coarse-grained molecular dynamic model for metallic materials"
    L. Chalamet et al., Comput. Mater. Science 228 (2023) 112306 | doi: 10.1016/j.commatsci.2023.112306
  280. "An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method"
    S. Ataollahi and M.J. Mahtabi, Comput. Mater. Science 227 (2023) 112278 | doi: 10.1016/j.commatsci.2023.112278
  281. "Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon"
    M. Qamar et al., J. Chem. Theory Comput. 19 (2023) 5151-5167 | doi: 10.1021/acs.jctc.2c01149
  282. "Quantifying disorder one atom at a time using an interpretable graph neural network paradigm"
    J. Chapman et al., Nature Commun. 14 (2023) 4030 | doi: 10.1038/s41467-023-39755-0
  283. "Physics-Informed Multistage Machine Learning Strategy for the Nanomachining-Induced Plastic Deformation Behavior"
    B. Xie et al., Adv. Engin. Mater. 25 (2023) 2300146 | doi: 10.1002/adem.202300146
  284. "Revealing the toughening mechanisms in graphene/tungsten nanocomposites with hierarchical nacre-like structures"
    Y. Hu et al., Composite Struct. 321 (2023) 117322 | doi: 10.1016/j.compstruct.2023.117322
  285. "Molecular dynamics simulation and machine learning-based analysis for predicting tensile properties of high-entropy FeNiCrCoCu alloys"
    O. Elgack et al., J. Mater. Res. Tech. 25 (2023) 5575-5585 | doi: 10.1016/j.jmrt.2023.07.023
  286. "Dissociative adsorption of hydrogen at edge dislocation emergence on α-Fe studied by density functional theory"
    Y. Sun et al., Int. J. Hydrog. Energy 48 (2023) 38821-38841 | doi: 10.1016/j.ijhydene.2023.06.198
  287. "Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table"
    C.M. Andolina and W.A. Saidi, Digital Discovery 2 (2023) 1070-1077 | doi: 10.1039/D3DD00046J
  288. "Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal"
    L. Yang et al., Nanomater. 13 (2023) 1969 | doi: 10.3390/nano13131969
  289. "Planar fault assisted dynamic recrystallization in copper during high-velocity impacts"
    J. Li et al., J. Appl. Phys. 133 (2023) 245101 | doi: 10.1063/5.0151827
  290. "Modelling the impact of configurational entropy on the stability of amorphous SiO2"
    M.W. Owen et al., Scripta Mater. 233 (2023) 115507 | doi: 10.1016/j.scriptamat.2023.115507
  291. "Unveiling the multifaceted properties of a 3d covalent-organic framework: Pressure-induced phase transition, negative linear compressibility and auxeticity"
    M. Erkartal, Comput. Mater. Science 227 (2023) 112275 | doi: 10.1016/j.commatsci.2023.112275
  292. "Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation"
    X. Ou et al., Materials 16 (2023) 4618 | doi: 10.3390/ma16134618
  293. "Modeling and investigation of thermal conductivity of GF nanocomposites by molecular dynamics simulation and micro-mechanics"
    S. Khosravani, Ph.D. thesis, Politecnico di Torino, Italy (2023) | uri: https://hdl.handle.net/11583/2976606
  294. "Multiple elastic shock waves in cubic single crystals"
    Q. Liu et al., Shock Waves 33 (2023) 337-355 | doi: 10.1007/s00193-023-01137-2
  295. "Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy"
    Z. Yu et al., Modelling Simul. Mater. Sci. Eng. 31 (2023) 065003 | doi: 10.1088/1361-651X/acddff
  296. "Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure"
    C. Mieszczynski et al., Nucl. Instrum. Methods Phys. Res. B: Beam Interact. Mater. At. 540 (2023) 38-44 | doi: 10.1016/j.nimb.2023.04.010
  297. "Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations"
    M. Lebeda et al., Mater. Chem. Phys. 306 (2023) 128098 | doi: 10.1016/j.matchemphys.2023.128098
  298. "Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study"
    R. Zhang et al., Int. J. Electrochem. Science 17 (2023) 220939 | doi: 10.20964/2022.09.40
  299. "Anomalous electronic energy losses in protons passing through Gd thin films"
    J.E. Valdés et al., Rad. Effects Defects Solids 178 (2023) 20-27 | doi: 10.1080/10420150.2023.2186866
  300. "Cyclic plasticity and deformation mechanism of AlCrCuFeNi high entropy alloy"
    H.-G. Nguyen et al., J. Alloys Comp. 940 (2023) 168838 | doi: 10.1016/j.jallcom.2023.168838
  301. "The growth and coalescence of helium bubbles in bicrystal copper under tension"
    Q. Zhu et al., J. Nucl. Mater. 582 (2023) 154489 | doi: 10.1016/j.jnucmat.2023.154489
  302. "Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys"
    H. Zheng et al., npj Comput. Mater. 9 (2023) 89 | doi: 10.1038/s41524-023-01046-z
  303. "Strengthening in gradient TiAl alloys"
    S. Yang et al., J. Mater. Science Tech. 166 (2023) 98-105 | doi: 10.1016/j.jmst.2023.04.067
  304. "Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation"
    S. Yang et al., Nano Mater. Science (accepted) | doi: 10.1016/j.nanoms.2023.05.001
  305. "Objective molecular dynamics study of cross slip under high-rate deformation"
    G. Pahlani et al., J. Mech. Phys. Solids 179 (2023) 105361 | doi: 10.1016/j.jmps.2023.105361
  306. "Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics"
    J. Li et al., Surf. Coat. Tech. 467 (2023) 129721 | doi: 10.1016/j.surfcoat.2023.129721
  307. "Shock compression of reactive Al/Ni multilayers—Phase transformations and mechanical properties"
    F. Schwarz and R. Spolenak, J. Appl. Phys. 133 (2023) 225105 | doi: 10.1063/5.0147880
  308. "Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper"
    X. Ding et al., Molec. Simul. 49 (2023) 1157-1164 | doi: 10.1080/08927022.2023.2222183
  309. "Poisoning of Copper Chabazite Catalyst by Biodiesel Metal Contaminants: Effect of Alkali and Alkaline Earth Metals"
    V. Mesilov et al., J. Phys. Chem. C 127 (2023) 11490-11505 | doi: 10.1021/acs.jpcc.3c00488
  310. "Effect of A-site cation ordering on oxygen diffusion in NdBa2Fe3O8 through molecular dynamics"
    M. Moazzam et al., J. Sol. State Chem. 325 (2023) 124148 | doi: 10.1016/j.jssc.2023.124148
  311. "Electrochemical Decalcification–Exfoliation of Two-Dimensional Siligene, SixGey: Material Characterization and Perspectives for Lithium-Ion Storage"
    E. Kovalska et al., ACS Nano 17 (2023) 11374-11383 | doi: 10.1021/acsnano.3c00658
  312. "Mechanical Properties of the Pt-CNT Composite under Uniaxial Deformation: Tension and Compression"
    U. Yankovaskaya et al., Materials 16 (2023) 4140 | doi: 10.3390/ma16114140
  313. "Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy"
    Y. Sun et al., Molec. Simul. 49 (2023) 1125-1134 | doi: 10.1080/08927022.2023.2219761
  314. "Hydrostatic pressure-induced transition in grain boundary segregation tendency in nanocrystalline metals"
    Z. Zhang and C. Deng, Scripta Mater. 234 (2023) 115576 | doi: 10.1016/j.scriptamat.2023.115576
  315. "Anomalous growth of dislocation density in titanium during recovery"
    I. Ivanov et al., Mater. Today Commun. 35 (2023) 106298 | doi: 10.1016/j.mtcomm.2023.106298
  316. "Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium"
    R. Pei et al., Scripta Mater. 230 (2023) 115432 | doi: 10.1016/j.scriptamat.2023.115432
  317. "Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures"
    S. Motahari et al., Comput. Mater. Science 226 (2023) 112197 | doi: 10.1016/j.commatsci.2023.112197
  318. "[100] Dislocation core extension and decomposition in BCC bicrystal under biaxial loading"
    Q.-Q. Deng et al., Comput. Mater. Science 218 (2023) 111892 | doi: 10.1016/j.commatsci.2022.111892
  319. "Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses"
    R.-H. Shi et al., Mater. Today Commun. 34 (2023) 105389 | doi: 10.1016/j.mtcomm.2023.105389
  320. "The role of native oxide on the mechanical behavior of silicon nanowires"
    S.Z. Pakzad et al., Mater. Today Commun. 34 (2023) 105002 | doi: 10.1016/j.mtcomm.2022.105002
  321. "Cutting performance of the nanotwinned cBN tool in nano-cutting of Ni-Cr-Fe alloy"
    Z. Hao et al., J. Manufac. Processes 95 (2023) 521-534 | doi: 10.1016/j.jmapro.2023.04.043
  322. "Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum"
    Y. Hu et al., J. Mater. Res. Tech. 25 (2023) 285-296 | doi: 10.1016/j.jmrt.2023.05.245
  323. "Dependence of mechanical and surface characteristics on twin boundaries of CoCrFeNiAl high-entropy alloy"
    D. Dinh-Quan, Physica E: Low-Dim. Sys. Nanostr. 153 (2023) 115763 | doi: 10.1016/j.physe.2023.115763
  324. "Cobalt diffusion during the Initial Stage of CVD Diamond Growth on Cemented Carbide – A Molecular Dynamics and Experimental Study"
    Y. Qiao et al., Appl. Surf. Science 633 (2023) 157589 | doi: 10.1016/j.apsusc.2023.157589
  325. "Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy"
    S. Kong et al., Phys. Stat. Sol. 260 (2023) 2300108 | doi: 10.1002/pssb.202300108
  326. "Grain-size effects of TiC on mechanical properties in diamond/TiC combinations: A molecular dynamics exploration"
    J. Zhou et al., Diamond Rel. Mater. 136 (2023) 110051 | doi: 10.1016/j.diamond.2023.110051
  327. "Size-Dependent Role of Surfaces in the Deformation of Platinum Nanoparticles"
    S. Azadehranjbar et al., ACS Nano. 17 (2023) 8133-8140 | doi: 10.1021/acsnano.2c11457
  328. "Solid solution softening in single crystalline metal nanowires studied by atomistic simulations"
    Z. Zhang and C. Deng, Phys. Rev. Mater. 7 (2023) 053611 | doi: 10.1103/PhysRevMaterials.7.053611
  329. "Grain boundary serration tuning and its effect on hot workability of a wrought superalloy"
    T.-W. Chen et al., J. Alloys Comp. 960 (2023) 170620 | doi: 10.1016/j.jallcom.2023.170620
  330. "Improving output performance of ultrasonic motor by coating MoS2 on the stator"
    G. Wang et al., Tribo. Int. 186 (2023) 108608 | doi: 10.1016/j.triboint.2023.108608
  331. "Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni–Co Alloy"
    X. Lu et al., J. Phys. Chem. C 127 (2023) 9717-9724 | doi: 10.1021/acs.jpcc.3c01720
  332. "Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases"
    Z. Xie et al., Phys. Rev. Mater. 7 (2023) 053605 | doi: 10.1103/PhysRevMaterials.7.053605
  333. "Effect of Al Segregation on Mechanical Properties and Deformation Mechanism of Nanocrystalline NiCoAl"
    W. Zhang et al., Cryst. Growth Des. 23 (2023) 4621-4628 | doi: 10.1021/acs.cgd.3c00374
  334. "Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations"
    X. Zhang et al., Int. J. Plast. 166 (2023) 103643 | doi: 10.1016/j.ijplas.2023.103643
  335. "Twin thickness-dependent tensile deformation mechanism on strengthening-softening of Si nanowires"
    M. Meaza Yimer et al., Heliyon 9 (2023) E16039 | doi: 10.1016/j.heliyon.2023.e16039
  336. "The effects of hydrogen and vacancy on the tensile deformation behavior of Σ3 symmetric tilt grain boundaries in pure Fe"
    R. Wang et al., Int. J. Hydrog. Energy 48 (2023) 30930-30948 | doi: 10.1016/j.ijhydene.2023.04.186
  337. "Transition in Helium Bubble Strengthening of Copper from Quasi-static to Dynamic Deformation"
    C.R. Lear et al., Acta Mater. 254 (2023) 118987 | doi: 10.1016/j.actamat.2023.118987
  338. "Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication"
    W. Guo et al., ACS Appl. Nano Mater. 6 (2023) 8093-8104 | doi: 10.1021/acsanm.3c01666
  339. "Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations"
    H. Chen et al., Int. J. Hydrog. Energy 48 (2023) 30522-30531 | doi: 10.1016/j.ijhydene.2023.03.151
  340. "Laser assisted fabrication of mechanochemically robust Ti3Au intermetallic at Au-Ti interface"
    O. Bialas et al., Engin. Science Tech. Int. J. 42 (2023) 101413 | doi: 10.1016/j.jestch.2023.101413
  341. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
  342. "Achieving Superelasticity in Additively Manufactured Ni-Lean NiTi by Crystallographic Design"
    J.-N. Zhu et al., Mater. Design 230 (2023) 111949 | doi: 10.1016/j.matdes.2023.111949
  343. "Atomistic modeling to the investigation of irradiation effect on optical properties of LiI/ZnS scintillator in a research reactor-based neutron radiography facility"
    M.H. Rahimi et al., Nucl. Instrum. Methods Phys. Res. B 538 (2023) 1-7 | doi: 10.1016/j.nimb.2023.02.025
  344. "Automated calculations of exchange magnetostriction"
    P. Nieves et al., Comput. Mater. Science 224 (2023) 112158 | doi: 10.1016/j.commatsci.2023.112158
  345. "A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study"
    L. Han et al., J. Non-Cryst. Sol. 608 (2023) 122241 | doi: 10.1016/j.jnoncrysol.2023.122241
  346. "Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten"
    C. Ji et al., Int. J. Plast. 165 (2023) 103620 | doi: 10.1016/j.ijplas.2023.103620
  347. "Atomistic Investigation of the Influence of Hydrogen on Mechanical Response during Nanoindentation in Pure Iron"
    W. Lou et al., Acta Metall. Sin. (Engl. Lett.) 36 (2023) 1179-1192 | doi: 10.1007/s40195-023-01555-2
  348. "Study of HCP→FCC phase transformation mechanism under different hot compression rates of AZ31 magnesium alloy"
    C. Xue et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2023.02.012
  349. "Atomistic simulation of tribology behaviors of Ti-based FeCoNiTi high entropy alloy coating during nanoscratching"
    J. Ren et al., Vacuum 213 (2023) 112124 | doi: 10.1016/j.vacuum.2023.112124
  350. "Origins of strengthening and toughening effects in twinned nanocrystalline alloys of low stacking fault energy with heterogeneous grain structure"
    K. Gan et al., J. Mech. Phys. Sol. 176 (2023) 105305 | doi: 10.1016/j.jmps.2023.105305
  351. "Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study"
    V. Fotopoulos et al., Nanomaterials 13 (2023) 1464 | doi: 10.3390/nano13091464
  352. "Extreme flexibility and unusual piezomechanical properties of zinc-alkyl-based metal-organic frameworks: A first principles study"
    M. Erkartal, Mater. Commun. Today 35 (2023) 106054 | doi: 10.1016/j.mtcomm.2023.106054
  353. "Regulating the dislocation-nanocluster interactions by electrical pulses to alleviate material hardening"
    B. Li et al., Mater. Science Engin.: A 874 (2023) 145064 | doi: 10.1016/j.msea.2023.145064
  354. "Effect of solute distribution on the screw dislocation motion in bcc Fe-based systems"
    R.K. Barik et al., Comput. Mater. Science 226 (2023) 112211 | doi: 10.1016/j.commatsci.2023.112211
  355. "Effects of structure and strain rate on deformation mechanism of twin lamellar Al0.3CoCrFeNi alloys"
    T.-N. Vu et al., J. Alloys Comp. 954 (2023) 170174 | doi: 10.1016/j.jallcom.2023.170174
  356. "Hydrogen distribution between the Earth's inner and outer core"
    L. Yuan and G. Steinle-Neumann, Earth Planet. Science Lett. 609 (2023) 118084 | doi: 10.1016/j.epsl.2023.118084
  357. "Evaluation of Adsorption and Mechanical Strength of 13X Zeolite Mixtures with Phyllosilicate Binders using Molecular Dynamics Simulation and Positron Annihilation Spectroscopy"
    M.L. Lau et al., Chem. Engin. Science 276 (2023) 118744 | doi: 10.1016/j.ces.2023.118744
  358. "Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model"
    K. Ito et al., Comput. Mater. Science 225 (2023) 112196 | doi: 10.1016/j.commatsci.2023.112196
  359. "EBSD Patterns Simulation of Dislocation Structures Based on Electron Diffraction Dynamic Theory"
    X. Li et al., Micron 169 (2023) 103461 | doi: 10.1016/j.micron.2023.103461
  360. "Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study"
    G. Lei et al., J. Appl. Phys. 133 (2023) 155901 | doi: 10.1063/5.0142135
  361. "Molecular Dynamics Study of the Tensile Properties of Gold Nanocrystalline Films Irradiated by Gallium Ions"
    S. Xu et al., J. Nucl. Mater. 581 (2023) 154448 | doi: 10.1016/j.jnucmat.2023.154448
  362. "Effect of Copper Segregation at Low-Angle Grain Boundaries on the Mechanisms of Plastic Relaxation in Nanocrystalline Aluminum: An Atomistic Study"
    V. Krasnikov et al., Materials 16 (2023) 3091 | doi: 10.3390/ma16083091
  363. "Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide"
    S. Li et al., Nanoscale 15 (2023) 7517-7525 | doi: 10.1039/D3NR00174A
  364. "Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential"
    X.-G. Li et al., J. Alloys Comp. 952 (2023) 169964 | doi: 10.1016/j.jallcom.2023.169964
  365. "Oxygen fugacity buffering in high-pressure solid media assemblies from IW-6.5 to IW+4.5 and application to the V K-edge oxybarometer"
    K. Righter et al., Am. Miner. 108 (2023) 498-513 | doi: 10.2138/am-2022-8301
  366. "Hierarchical lath colonies induced by dislocation rearrangement improve thermal cyclic stability of NiTi shape memory alloy"
    K. Xu et al., Scripta Mater. 231 (2023) 115469 | doi: 10.1016/j.scriptamat.2023.115469
  367. "Research on the behaviour and mechanism of void welding based on multiple scales"
    R. Shi et al., High Temp. Mater. Processes 42 (2023) 20220271 | doi: 10.1515/htmp-2022-0271
  368. "Determination of thermal conductivity of eutectic Al-Cu compounds utilizing experiments, molecular dynamics simulations and machine learning"
    A. Nazarahari et al., Modell. Simul. Mater. Science Engin. 31 (2023) 045001 | doi: 10.1088/1361-651X/acc960
  369. "Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study"
    M. Wang et al., Comput. Mater. Science 91 (2023) 112136 | doi: 10.1016/j.commatsci.2023.112136
  370. "A molecular dynamics study of atomic diffusion effects on thermomechanical properties applying laser additive alloying process for the Cantor high entropy alloy"
    M. Farias et al., J. Manufac. Processes 91 (2023) 149-166 | doi: 10.1016/j.jmapro.2023.02.016
  371. "A methodology to generate crystal-based molecular structures for atomistic simulations"
    C.F.A. Negre et al., J. Phys.: Condens. Matt. 35 (2023) 225001 | doi: 10.1088/1361-648X/acc294
  372. "Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics"
    Z.C. Meng et al., J. Mater. Science Tech. 156 (2023) 118-128 | doi: 10.1016/j.jmst.2023.01.039
  373. "Misorientation and Temperature Dependence of Small Angle Twist Grain Boundaries in Silicon: Atomistic Simulation of Directional Growth"
    W. Wan et al., Cryst. Growth Des. 23 (2023) 2893-2904 | doi: 10.1021/acs.cgd.3c00056
  374. "Grain size responsive uniaxial tensile behavior of polycrystalline nanocopper under different temperatures and strain rates"
    R. Kumar et al., Multidiscip. Model. Mater. Struc. 19 (2023) 507-521 | doi: 10.1108/MMMS-09-2022-0187
  375. "Inverse Hall–Petch effect in nanocrystalline ice predicted by machine-learned coarse-grained molecular simulations"
    G. Chen et al., J. Micromech. Mol. Phys. 8 (2023) 1-10 | doi: 10.1142/S2424913022500011
  376. "Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation"
    Y. Bai et al., Mater. Science Eng. A 871 (2023) 144886 | doi: 10.1016/j.msea.2023.144886
  377. "An atomistic study on tensile behaviors of nanocrystalline copper"
    Y. Zhang et al., Phys. Scr. 98 (2023) 045902 | doi: 10.1088/1402-4896/acc1ac
  378. "Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys"
    S. Yazdani and V. Vitry, Alloys 2 (2023) 77-88 | doi: 10.3390/alloys2010005
  379. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
  380. "Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: A molecular dynamics simulation"
    X. Bian et al., J Mater. Res. Tech. 24 (2023) 1177-1189 | doi: 10.1016/j.jmrt.2023.03.067
  381. "Structure and mobility of ⟨a⟩-type screw dislocation in presence of H in α-Ti from first-principles"
    Y. Jia et al., Acta Mater. 250 (2023) 118842 | doi: 10.1016/j.actamat.2023.118842
  382. "Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al–Mg–Si Alloy"
    S. Kong et al., Phys. Stat. Sol. B 260 (2023) 2200478 | doi: 10.1002/pssb.202200478
  383. "Orientation-dependent ductility and deformation mechanisms in body-centered cubic molybdenum nanocrystals"
    H. Peng et al., J. Mater. Science Tech. 154 (2023) 107-113 | doi: 10.1016/j.jmst.2022.12.062
  384. "Microstructure and deformation mechanism of dual-phase Al0.5CoCrNiFe high-entropy alloy"
    Y.-G. Tong et al., Rare Metals 42 (2023) 2020-2027 | doi: 10.1007/s12598-022-02205-9
  385. "Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model"
    Y. Yu and J. Cui, Phys. Scr. 98 (2023) 045704 | doi: 10.1088/1402-4896/acbca8
  386. "Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms"
    R. Yang et al., Mater. Science Engin. A 870 (2023) 144880 | doi: 10.1016/j.msea.2023.144880
  387. "Defects in Titanium Aluminum Nitride-Based Thin Films"
    J. Salamania, PhD thesis, Linköping University (2023) | doi: 10.3384/9789180750608
  388. "Molecular dynamics investigation of loading orientation effect on dynamic behaviors of void in aluminum"
    X. Yang et al., Vacuum 211 (2023) 111967 | doi: 10.1016/j.vacuum.2023.111967
  389. "Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires"
    A.S.M. Jannatul Islam et al., Scientific Reports 13 (2023) 3532 | doi: 10.1038/s41598-023-30601-3
  390. "Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study"
    F. Gao et al., J. Mater. Eng. Perform. 32 (2023) 6738-6746 | doi: 10.1007/s11665-022-07609-3
  391. "Probing the atomic-scale deformation mechanism of single-crystal nanowires coated with a multi-component alloyed shell"
    K. Gan et al., Comput. Mater. Science 220 (2023) 112056 | doi: 10.1016/j.commatsci.2023.112056
  392. "Load versus displacement-controlled nanocompression: Insights from atomistic simulations"
    H. Iteney et al., Scripta Mater. 226 (2023) 115245 | doi: 10.1016/j.scriptamat.2022.115245
  393. "Probing plastic mechanisms in gradient dual-phase high-entropy alloys under nanoindentation"
    Z. Zhao and J. Liu, J. Alloys Comp. 946 (2023) 169424 | doi: 10.1016/j.jallcom.2023.169424
  394. "Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size-Dependent Deformation Twinning in Molybdenum Nanocrystals"
    H. Peng et al., Small 19 (2023) 2206380 | doi: 10.1002/smll.202206380
  395. "Triple junction solute segregation in Al-based polycrystals"
    N. Tuchinda and C.A. Schuh, Phys. Rev. Mater. 7 (2023) 023601 | doi: 10.1103/PhysRevMaterials.7.023601
  396. "CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment"
    S. Banik et al., npj Comput. Mater. 9 (2023) 23 | doi: 10.1038/s41524-023-00975-z
  397. "Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations"
    R. Arifin et al., MRS Commun. 13 (2023) 225-232 | doi: 10.1557/s43579-023-00333-6
  398. "Quantitative determination of the generalized stability of Fe-based binary alloys"
    Z. Ding et al., Materialia 28 (2023) 101712 | doi: 10.1016/j.mtla.2023.101712
  399. "Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics"
    A.M. Barboza et al., Ingeniería e Investigación 43 (2023) e93635 | doi: 10.15446/ing.investig.93635
  400. "Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite"
    N.L. Botha et al., Scientific Reports 13 (2023) 2442 | doi: 10.1038/s41598-022-25723-z
  401. "Atomistic insight of torsional behavior of CNT-nanocrystalline Al nanocomposites"
    P.N. Babu et al., Dia. Rel. Mater. 134 (2023) 109768 | doi: 10.1016/j.diamond.2023.109768
  402. "Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics"
    F. Junhong and Z. Weiqiang, Phys. Scr. 98 (2023) 035006 | doi: 10.1088/1402-4896/acb17e
  403. "Molecular Dynamics Simulation of Ti Metal Cutting Using a TiN:Ag Self-Lubricating Coated Tool"
    V. Lenzi and L. Marques, Materials 16 (2023) 1344 | doi: 10.3390/ma16041344
  404. "Part geometry-driven crystallographic texture control in a 3D-printed austenitic steel – a strategy for near-monocrystalline microstructure generation"
    S. Chandra et al., Scripta Mater. 226 (2023) 115255 | doi: 10.1016/j.scriptamat.2022.115255
  405. "Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation"
    Y. Hu et al., Philos. Mag. 103 (2023) 749-767 | doi: 10.1080/14786435.2023.2173328
  406. "Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy"
    G. Shen et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2022.12.009
  407. "ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine"
    S.E. Restrepo and P. Andric, Comput. Mater. Science 218 (2023) 111978 | doi: 10.1016/j.commatsci.2022.111978
  408. "Influence of overlap precipitate on the strength–ductility synergy of the Al–10.0Zn–3.0Mg–2.5Cu alloy with a new aging strategy"
    X. Ren et al., J. Mater. Res. Tech. 23 (2023) 2730-2739 | doi: 10.1016/j.jmrt.2023.01.169
  409. "Dislocation behavior in initial stage of plastic deformation for CoCrNi medium entropy alloy"
    Z. Jinfei et al., J. Alloys Comp. 943 (2023) 169057 | doi: 10.1016/j.jallcom.2023.169057
  410. "Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation"
    J. Chen et al., Appl. Surf. Science 616 (2023) 156545 | doi: 10.1016/j.apsusc.2023.156545
  411. "Limitations of meta-atom potential for analyzing dislocation core structure in TWIP steel"
    S.S.R. Pulagram and A. Dutta, Mech. Mater. 178 (2023) 104563 | doi: 10.1016/j.mechmat.2023.104563
  412. "Investigation on the mechanical behaviors of porous Al–Mg honeycombs with grain boundary affect zone segregated structure"
    G. Li et al., J. Nanopart. Res. 25 (2023) 23 | doi: 10.1007/s11051-023-05669-7
  413. "Experimental and Computational Study of Microstructure of Al2FeCoNiCu High-Entropy Alloy"
    M.B. Kivy et al., J. Phase Eq. Diff. 44 (2023) 76-85 | doi: 10.1007/s11669-023-01024-4
  414. "Atomic-Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15-5 PH Stainless Steel"
    B. Li et al., Steel Res. Int. 94 (2023) 2200509 | doi: 10.1002/srin.202200509
  415. "Optimal grain size distribution in gradient nano-grained nickel"
    S. Zhou et al., Vacuum 210 (2023) 111854 | doi: 10.1016/j.vacuum.2023.111854
  416. "Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu"
    R. Namakian et al., Comput. Mater. Science 218 (2023) 111971 | doi: 10.1016/j.commatsci.2022.111971
  417. "Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni"
    Z. Zhang et al., Mater. Today Commun. 34 (2023) 105414 | doi: 10.1016/j.mtcomm.2023.105414
  418. "Molecular dynamics simulations of radiation response of LiAlO2 and LiAl5O8"
    A. Roy et al., J. Nucl. Mater. 576 (2023) 154280 | doi: 10.1016/j.jnucmat.2023.154280
  419. "Atomic simulation study on the effect of Y atom and grain boundary on tensile deformation in polycrystalline magnesium alloy"
    W. Mei et al., J. Mater. Res. Tech. 23 (2023) 931-942 | doi: 10.1016/j.jmrt.2023.01.059
  420. "Diffusion in undoped and Cr-doped amorphous UO2"
    M.W. Owen et al., J. Nucl. Mater. 576 (2023) 154270 | doi: 10.1016/j.jnucmat.2023.154270
  421. "Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses"
    R.-H. Shi et al., Mater. Today Commun. 34 (2023) 105389 | doi: 10.1016/j.mtcomm.2023.105389
  422. "Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility"
    P. Li et al., Phys. Scr. 98 (2023) 025401 | doi: 10.1088/1402-4896/acaeec
  423. "Molecular Dynamics Study on Hugoniot State and Mie–Grüneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank"
    L. Yang et al., Materials 16 (2023) 628 | doi: 10.3390/ma16020628
  424. "Molecular dynamics analysis of friction damage on nano-twin 6H-SiC surface"
    D. Yu et al., Tribo. Int. 180 (2023) 108223 | doi: 10.1016/j.triboint.2023.108223
  425. "Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations"
    S. Vives et al., J. Phys.: Condens. Matt. 35 (2023) 105902 | doi: 10.1088/1361-648X/acadc7
  426. "Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects"
    Y. Hu et al., Mater. Chem. Phys. 296 (2023) 127270 | doi: 10.1016/j.matchemphys.2022.127270
  427. "A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process"
    X. Zhang et al., J. Mater. Science 58 (2023) 1330-1344 | doi: 10.1007/s10853-022-08065-z
  428. "Influence of V addition on the mechanical properties of FeCo alloys: a molecular dynamics study"
    M. Muralles et al., Materialia 27 (2023) 101670 | doi: 10.1016/j.mtla.2022.101670
  429. "Precipitation behavior and microstructural evolution during thermo-mechanical processing of precipitation hardened Cu-Hf based alloys"
    Y. Jiang et al., Acta Mater. 245 (2023) 118659 | doi: 10.1016/j.actamat.2022.118659
  430. "The Vibrational Entropy Spectra of Grain Boundary Segregation in Polycrystals"
    N. Tuchinda and C.A. Schuh, Acta Mater. 245 (2023) 118630 | doi: 10.1016/j.actamat.2022.118630
  431. "Effects of atomic size misfit on dislocation mobility in FCC dense solid solution: Atomic simulations and phenomenological modeling"
    Y. Tian et al., Int. J. Plast. 160 (2023) 103504 | doi: 10.1016/j.ijplas.2022.103504
  432. "A molecular dynamics study of laser melting of densely packed stainless steel powders"
    K. Peng et al., Int. J. Mech. Sciences 243 (2023) 108034 | doi: 10.1016/j.ijmecsci.2022.108034
  433. "Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al10(CrCoFeNi)90 high-entropy alloy: An atomic study"
    D. Yan et al., Int. J. Mech. Sciences 242 (2023) 108026 | doi: 10.1016/j.ijmecsci.2022.108026
  434. "Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field"
    D. Liu et al., Nanoscale 15 (2023) 285-293 | doi: 10.1039/D2NR05918E
  435. "Influence of hard inclusion on Bauschinger effect and cyclic deformation behaviour: An atomistic simulation on single-crystal and polycrystal aluminium"
    A. Rajput and S.K. Paul, Mater. Today Commun. 34 (2023) 105126 | doi: 10.1016/j.mtcomm.2022.105126
  436. "Atomic-scale modeling of ½⟨110⟩{001} edge dislocations in UO2: core properties and mobility"
    M. Borde et al., J. Nucl. Mater. 574 (2023) 154157 | doi: 10.1016/j.jnucmat.2022.154157
  437. "Molecular dynamics simulations of nanoscale solidification in the context of Ni additive manufacturing"
    Q. Bizot et al., Materialia 27 (2023) 101639 | doi: 10.1016/j.mtla.2022.101639
  438. "Dislocation entangled mechanisms in cu-graphene nanocomposite fabricated by high-pressure sintering"
    N. Khobragade et al., Mater. Character. 195 (2023) 112524 | doi: 10.1016/j.matchar.2022.112524
  439. "Simultaneous strengthening effect of local chemical ordering and twin boundary on the medium entropy alloy CoCrNi"
    Y. Xi et al., J. Alloys Comp. 935 (2023) 168093 | doi: 10.1016/j.jallcom.2022.168093
  440. "Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high-entropy alloys"
    T. He et al., Int. J. Mech. Sciences 238 (2023) 107828 | doi: 10.1016/j.ijmecsci.2022.107828
  441. "Unconventional dislocation starvation behavior of medium-entropy alloy single crystal pillars containing pre-existing dislocations"
    L. Wang et al., J. Mater. Science Tech. 142 (2023) 60-75 | doi: 10.1016/j.jmst.2022.07.065
  442. "Helium bubble growth in tungsten nanotendrils"
    Y. He and Z. Yang, J. Nucl. Mater. 573 (2023) 154145 | doi: 10.1016/j.jnucmat.2022.154145
  443. "Phase transition in shock compressed high-entropy alloy FeNiCrCoCu"
    H. Xie et al., Int. J. Mech. Sciences 238 (2023) 107855 | doi: 10.1016/j.ijmecsci.2022.107855
  444. "Molecular dynamics simulation on creep-ratcheting behavior of columnar nanocrystalline aluminum"
    P.N. Babu and S. Pal, J. Molec. Graph. Model. 118 (2023) 108376 | doi: 10.1016/j.jmgm.2022.108376
  445. "Ultra-fast amorphization of crystalline alloys by ultrasonic vibrations"
    L. Li et al., J. Mater. Science Tech. 142 (2023) 76-88 | doi: 10.1016/j.jmst.2022.09.028
  446. "Exploration of V–Cr–Fe–Co–Ni high-entropy alloys with high yield strength: A combination of machine learning and molecular dynamics simulation"
    L. Chen et al., Comput. Mater. Science 217 (2023) 111888 | doi: 10.1016/j.commatsci.2022.111888
  447. "Abnormal notch brittleness induced by short-range ordering in low-cobalt iron-cobalt alloys under tensile and impact loading: A combined experimental and molecular dynamics simulation study"
    Y. Li et al., J. Alloy Comp. 931 (2023) 167588 | doi: 10.1016/j.jallcom.2022.167588
  448. "Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites"
    S. Khosravani et al., Comput. Mater. Science 216 (2023) 111842 | doi: 10.1016/j.commatsci.2022.111842
  449. "First-principles approaches and models for crystal defect energetics in metallic alloys"
    Y.-J. Hu, Comput. Mater. Science 216 (2023) 111831 | doi: 10.1016/j.commatsci.2022.111831
  450. "Effects of twin orientation and twin boundary spacing on the plastic deformation behaviors in Ni nanowires"
    Y. Zhang et al., J. Mater. Science Tech. 135 (2023) 231-240 | doi: 10.1016/j.jmst.2022.06.049
  451. "Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy"
    J.-L. Lee et al., Science Tech. Adv. Mater. 24 (2023) 2158043 | doi: 10.1080/14686996.2022.2158043
  452. "The Effect of Temperature on Silicon Nucleation from Melt in Seed-assisted Growth — a Molecular Dynamics Study"
    M. Xia et al., Silicon 15 (2023) 405-415 | doi: 10.1007/s12633-022-02024-8
  453. "Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum"
    W. Ye et al., Metals Mater. Int. 29 (2023) 18-26 | doi: 10.1007/s12540-022-01203-x
  454. "Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension"
    Y. Cui et al., Arch. Appl. Mech. 93 (2023) 335-353 | doi: 10.1007/s00419-021-02100-2
  455. "Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe-Cr-Al before and after irradiation"
    T. Ye et al., J. Mater. Res. 38 (2023) 828-840 | doi: 10.1557/s43578-022-00867-w
  456. "Defect identification in simulated Bragg coherent diffraction imaging by automated AI"
    W. Judge et al., MRS Bulletin 48 (2023) 124-133 | doi: 10.1557/s43577-022-00342-1
  457. "Investigation of point defect evolution and Voronoi cluster analysis for magnesium during nanoindentation"
    P. Goswami et al., J. Magn. Alloys 11 (2023) 1029-1042 | doi: 10.1016/j.jma.2022.11.017
  458. "Effect of Interface Orientation and Loading Direction on the Mechanical Response of Cu-Nb Multilayered Nanocomposites"
    A. Thyagatur and L.T. Mushongera, J. Mater. Engin. Perf. 32 (2023) 3371-3377 | doi: 10.1007/s11665-022-07330-1
  459. "Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method"
    A. Arkundato et al., JURNAL ILMU FISIKA | UNIVERSITAS ANDALAS 14 (2023) 132-140 | doi: 10.25077/jif.14.2.132-140.2022
  460. "Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite"
    S. Khosravani et al., Mech. Adv. Mater. Struct. 30 (2023) 2477-2486 | doi: 10.1080/15376494.2022.2055242
  461. 2022
  462. "Alloying-induced softening in metal nanowires studied by atomistic simulations"
    Z. Zhang, Ph.D. Thesis, Uni. Manitoba, Canada | uri: http://hdl.handle.net/1993/37085
  463. "On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high-entropy alloy: An atomistic study"
    Z. Zhao and J. Liu, J. Appl. Phys. 132 (2022) 164307 | doi: 10.1063/5.0111778
  464. "Atomistic structures of ⟨0001⟩ tilt grain boundaries in a textured Mg thin film"
    S. Zhang et al., Nanoscale 14 (2022) 18192-18199 | doi: 10.1039/D2NR05505H
  465. "Molecular dynamics simulation of corrosion and its inhibition: comparison of structural stability of Fe/FeNi/FeNiCr/FeNiCrTi steels under high-temperature liquid lead"
    A. Arkundato et al., EUREKA Phys. Engin. 6 (2022) 151-163 | doi: 10.21303/2461-4262.2022.002619
  466. "Chemical order transitions within extended interfacial segregation zones in NbMoTaW"
    D. Aksoy et al., J. Applied Phys. 132 (2022) 235302 | doi: 10.1063/5.0122502
  467. "Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study"
    R. Zhang et al., Int. J. Electrochem. Sci. 17 (2022) 220939 | doi: 10.20964/2022.09.40
  468. "Temperature and Crystalline Orientation-Dependent Plastic Deformation of FeNiCrCoMn High-Entropy Alloy by Molecular Dynamics Simulation"
    F. Yang et al., Metals 12 (2022) 2138 | doi: 10.3390/met12122138
  469. "AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy"
    M. Ziatdinov et al., Nat. Mach. Intell. 4 (2022) 1101-1112 | doi: 10.1038/s42256-022-00555-8
  470. "Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation"
    D. Iabbaden et al., Phys. Rev. Mater. 6 (2022) 126001 | doi: 10.1103/PhysRevMaterials.6.126001
  471. "Effect of solute atoms on grain boundary stability of nanocrystalline Ni–Co alloy"
    X. Chen et al., J. Mater. Science 57 (2022) 21352-21362 | doi: 10.1007/s10853-022-08001-1
  472. "A Roadmap for Edge Computing Enabled Automated Multidimensional Transmission Electron Microscopy"
    D. Mukherjee et al., Microscopy Today 30 (2022) 10-19 | doi: 10.1017/S1551929522001286
  473. "Classical and machine learning interatomic potentials for BCC vanadium"
    R. Wang et al., Phys. Rev. Mater. 6 (2022) 113603 | doi: 10.1103/PhysRevMaterials.6.113603
  474. "Molecular dynamics simulation of cutting mechanism of polycrystalline Fe-Cr-W alloy"
    T. Zhou et al., Mech. Adv. Mater. Struc. (accepted) | doi: 10.1080/15376494.2022.2143601
  475. "A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment"
    Z.-H. Li et al., Int. J. Mol. Sci. 23 (2022) 14437 | doi: 10.3390/ijms232214437
  476. "Molecular Dynamics Simulation of Biomimetic Biphasic Calcium Phosphate Nanoparticles"
    Q. Zhang et al., J. Phys. Chem. B 126 (2022) 9726-9736 | doi: 10.1021/acs.jpcb.2c06098
  477. "Improvement in radiation resistance of nanocrystalline Cu using grain boundary engineering: an atomistic simulation study"
    M. Manna and S. Pal, J. Mater. Science 57 (2022) 19832-19845 | doi: 10.1007/s10853-022-07877-3
  478. "Mechanical responses of Al20.4Mo10.5Nb22.4Ta10.1Ti17.8Zr18.8 nanopillar under uniaxial compression"
    S.-P. Ju et al., Mater. Today Commun. 33 (2022) 104858 | doi: 10.1016/j.mtcomm.2022.104858
  479. "Effect of micron-sized particles on the crack growth behavior of a Ni-based powder metallurgy superalloy"
    Z. Yao et al., Mater. Science Engin. A 860 (2022) 144242 | doi: 10.1016/j.msea.2022.144242
  480. "A reference-free MEAM potential for α-Fe and γ-Fe"
    R.J. Slooter et al., J. Phys.: Condens. Matt. 34 (2022) 505901 | doi: 10.1088/1361-648X/ac9d14
  481. "Bilayer graphene kirigami"
    A.M. Barboza et al., Carbon Trends 9 (2022) 100227 | doi: 10.1016/j.cartre.2022.100227
  482. "Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration"
    P. Goswami et al., J. Molec. Model. 28 (2022) 370 | doi: 10.1007/s00894-022-05360-z
  483. "Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations"
    J. Salamania et al., Mater. Design 224 (2022) 111327 | doi: 10.1016/j.matdes.2022.111327
  484. "Effect of hydrogen accumulation on θ' precipitates on the shear strength of Al-Cu alloys"
    V.S. Krasnikov et al., Int. J. Plast. 159 (2022) 103475 | doi: 10.1016/j.ijplas.2022.103475
  485. "Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study"
    N. Kvashin et al., Comput. Mater. Science 214 (2022) 111739 | doi: 10.1016/j.commatsci.2022.111739
  486. "Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO2"
    S.M. Zamzamian et al., J. Appl. Phys. 132 (2022) 155101 | doi: 10.1063/5.0101954
  487. "An atomistic study of deformation mechanisms in metal matrix nanocomposite materials"
    Md S. Hasan et al., Mater. Today Commun. 33 (2022) 104658 | doi: 10.1016/j.mtcomm.2022.104658
  488. "Ultrafast Laser-Induced Formation of Hollow Gold Nanorods and Their Optical Properties"
    Y. Gan et al., ACS Omega 7 (2022) 39287-39293 | doi: 10.1021/acsomega.2c05436
  489. "Distribution of the Mechanical Properties of Ti–Cu Combinatorial Thin Film Evaluated Using Nanoindentation Experiments and Molecular Dynamics with a Neural Network Potential"
    T. Miyagawa et al., Mater. Today Commun. 33 (2022) 104750 | doi: 10.1016/j.mtcomm.2022.104750
  490. "Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments"
    K. Ma et al., Phys. Chem. Chem. Phys. 24 (2022) 25367-25372 | doi: 10.1039/D2CP03739D
  491. "Molecular dynamics simulation of nanocrack closure mechanism and interface behaviors of polycrystalline austenitic steel"
    H. Chen et al., Front. Mater. 9 (2022) 1007502 | doi: 10.3389/fmats.2022.1007502
  492. "Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics"
    S. Echeverri Restrepo et al., Phys. Rev. Mater. 6 (2022) L100801 | doi: 10.1103/PhysRevMaterials.6.L100801
  493. "Multiscale modelling of fracture in graphene sheets"
    S. Bhattacharyya et al., Theor. Appl. Frac. Mech. 122 (2022) 103617 | doi: 10.1016/j.tafmec.2022.103617
  494. "Atomic simulations of nanoscale friction behavior in polycrystalline alloy 690"
    A.-L. Zhou et al., Mater. Res. Express 9 (2022) 106512 | doi: 10.1088/2053-1591/ac95fb
  495. "Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting"
    L. Zhao et al., Mater. Design 223 (2022) 111250 | doi: 10.1016/j.matdes.2022.111250
  496. "Origin of the herringbone reconstruction of Au(111) surface at the atomic scale"
    P. Li and F. Ding, Science Adv. 8 (2022) eabq2900 | doi: 10.1126/sciadv.abq2900
  497. "Influences of grain size, temperature, and strain rate on mechanical properties of Al0.3CoCrFeNi high–entropy alloys"
    T.-N. Vu et al., Mater. Science Eng. A 858 (2022) 144158 | doi: 10.1016/j.msea.2022.144158
  498. "Molecular dynamics analysis on the effect of grain size on the subsurface crack growth of friction nanocrystalline 6H-SiC"
    D. Yu et al., Cryst. Eng. Comm. 24 (2022) 7137-7148 | doi: 10.1039/D2CE01181F
  499. "Molecular dynamics study on the effect of electric current on electrically-assisted scratching for crystal copper"
    L. Yu et al., Phys. Scr. 97 (2022) 115401 | doi: 10.1088/1402-4896/ac90f8
  500. "Tailoring small-scale plasticity of nanotwined-copper micropillars via microstructures"
    S. Yan et al., J. Appl. Phys. 132 (2022) 135102 | doi: 10.1063/5.0107552
  501. "Role of planar faults in martensite formation in nano-polycrystalline iron by molecular dynamics simulation"
    S. Karewar et al., J. Mater. Science 57 (2022) 17678-17699 | doi: 10.1007/s10853-022-07668-w
  502. "Ab-initio modeling of chloride binding at hydrocalumite/sodium chloride solution interfaces"
    X. Ming et al., Cement Concrete Res. 162 (2022) 106996 | doi: 10.1016/j.cemconres.2022.106996
  503. "Prediction and screening of glass properties based on high-throughput molecular dynamics simulations and machine learning"
    Y. Yang et al., J. Non-Cryst. Solids 597 (2022) 121927 | doi: 10.1016/j.jnoncrysol.2022.121927
  504. "Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB—VIB transition metals)"
    N. Ni et al., J. Adv. Ceram. 11 (2022) 1626-1640 | doi: 10.1007/s40145-022-0636-9
  505. "Tensile and Viscoelastic Behavior in Nacre-Inspired Nanocomposites: A Coarse-Grained Molecular Dynamics Study"
    P.P. Singh and R. Ranganathan, Nanomater. 12 (2022) 3333 | doi: 10.3390/nano12193333
  506. "In situ observation of atomic-scale processes accomplishing grain rotation at mixed grain boundaries"
    Y. Guo et al., Acta Mater. 241 (2022) 118386 | doi: 10.1016/j.actamat.2022.118386
  507. "Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials"
    F. Molaei and B. Nojabaei, J. Molec. Graph. Model. 117 (2022) 108320 | doi: 10.1016/j.jmgm.2022.108320
  508. "Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics"
    T.-X. Bui et al., J. Molec. Model. 28 (2022) 328 | doi: 10.1007/s00894-022-05321-6
  509. "Diffusion behaviors of HF in molten LiF-BeF2 and LiF-NaF-KF eutectics studied by FPMD simulations and electrochemical techniques"
    X. Li et al., J. Nucl. Mater. 572 (2022) 154031 | doi: 10.1016/j.jnucmat.2022.154031
  510. "The effect of Ni content on phase transformation behavior of NiTi alloys: An atomistic modeling study"
    G. Li et al., Comput. Mater. Science 215 (2022) 111804 | doi: 10.1016/j.commatsci.2022.111804
  511. "Impact of sub-grain structure on radiation resistance in additively manufactured 316L stainless steels: An atomic insight into the mechanism"
    C. Li et al., Appl. Surf. Science 606 (2022) 154926 | doi: 10.1016/j.apsusc.2022.154926
  512. "Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks"
    Z. Yang and M. Buehler, npj Comput. Mater. 8 (2022) 198 | doi: 10.1038/s41524-022-00879-4
  513. "Thermal conductivity of non-stoichiometric Li2TiO3"
    M. Sanjeev et al., J. Nucl. Mater. 572 (2022) 154037 | doi: 10.1016/j.jnucmat.2022.154037
  514. "Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading"
    S.K. Singh and A. Parashar, Engin. Fract. Mech. 274 (2022) 108809 | doi: 10.1016/j.engfracmech.2022.108809
  515. "Ni Solute Segregation and Associated Plastic Deformation Mechanisms into Random FCC Ag, BCC Nb and HCP Zr Polycrystals"
    E.-A. Picard and F. Sansoz, Acta Mater. 240 (2022) 118367 | doi: 10.1016/j.actamat.2022.118367
  516. "Shear-induced amorphization in nanocrystalline NiTi micropillars under large plastic deformation"
    P. Hua et al., Acta Mater. 241 (2022) 118358 | doi: 10.1016/j.actamat.2022.118358
  517. "Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition"
    R. Babicheva et al., Comput. Mater. Science 215 (2022) 111762 | doi: 10.1016/j.commatsci.2022.111762
  518. "An Atomistic Simulation of Special Tilt Boundaries in α-Ti: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion"
    M.G. Urazaliev et al., Phys. Metals Metall. 123 (2022) 576-582 | doi: 10.1134/S0031918X2206014X
  519. "Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating"
    L. Alzate-Vargas et al., Phys. Rev. Mater. 6 (2022) 095402 | doi: 10.1103/PhysRevMaterials.6.095402
  520. "Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics"
    Z. Yang et al., Front. Mater. 9 (2022) 964918 | doi: 10.3389/fmats.2022.964918
  521. "Role of Local FCC Structure to the BCC Polycrystalline NbMoTaWV High-Entropy Refractory Alloy under Plastic Deformation"
    S.-P. Ju and C.-C. Li, Phys. Stat. Sol. A 219 (2022) 2100834 | doi: 10.1002/pssa.202100834
  522. "Tensile behavior of ferritic/austenitic iron with a bimodal structure: An atomistic study"
    W. Liu et al., Mater. Commun. Today 32 (2022) 103883 | doi: 10.1016/j.mtcomm.2022.103883
  523. "Simulations of irradiation resistance and mechanical properties under irradiation of high-entropy alloy NiCoCrFe"
    Y. Yu and Y. Yu, Mater. Commun. Today 33 (2022) 104308 | doi: 10.1016/j.mtcomm.2022.104308
  524. "Size-dependent tensile failure of epitaxial TiN/Cu/TiN sandwich pillar structures: A combined experimentation – Atomistic simulation study"
    X. Zhang et al., Mater. Science Engin. A 855 (2022) 143889 | doi: 10.1016/j.msea.2022.143889
  525. "Why do compact grain boundary complexions prevail in rock-salt materials?"
    P. Hirel et al., Acta Mater. 240 (2022) 118297 | doi: 10.1016/j.actamat.2022.118297
  526. "Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study"
    N. Kvashin et al., Comput. Mater. Science 214 (2022) 111739 | doi: 10.1016/j.commatsci.2022.111739
  527. "Deformation mechanisms and mechanical properties of nanocrystalline CuxNi100-x alloys during indentation using molecular dynamics"
    T.-N. Vu et al., Mater. Today Commun. 33 (2022) 104282 | doi: 10.1016/j.mtcomm.2022.104282
  528. "Diffusion and thermo-driven migration of silver, palladium, and ruthenium nanoparticles in cubic SiC matrix using molecular dynamics"
    Q. Wang et al., Int. J. Heat Mass Tranf. 197 (2022) 123359 | doi: 10.1016/j.ijheatmasstransfer.2022.123359
  529. "Molecular dynamics study on spallation fracture in single crystal and nanocrystalline tin"
    X. Yang et al., J. Appl. Phys. 132 (2022) 075903 | doi: 10.1063/5.0099331
  530. "The origin of jerky dislocation motion in high-entropy alloys"
    D. Utt et al., Nature Commun. 13 (2022) 4777 | doi: 10.1038/s41467-022-32134-1
  531. "An MD-study on changing the elemental distribution and composition by alloying to control front propagation in Al-Ni multilayers"
    F. Schwarz and R. Spolenak, J. Appl. Phys. 132 (2022) 065101 | doi: 10.1063/5.0098254
  532. "Dynamic response of high-entropy alloys to ballistic impact"
    Y. Tang and D.Y. Li, Science Advances 8 (2022) eabp9096 | doi: 10.1126/sciadv.abp9096
  533. "Abnormally fast crack propagation induced by short-range ordering in iron-cobalt alloys: A combined experiments and molecular dynamics simulations"
    Y. Li et al., J. Alloys Comp. 924 (2022) 166649 | doi: 10.1016/j.jallcom.2022.166649
  534. "Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion"
    V.V. Popov et al., J. Phase Eq. Diff. 43 (2022) 401-408 | doi: 10.1007/s11669-022-00981-6
  535. "Atomistic study of the effect of grain size and reinforcement particle on mechanical behavior of magnesium / silica nanocomposite"
    H.K. Issa et al., Materialia 25 (2022) 101530 | doi: 10.1016/j.mtla.2022.101530
  536. "Anisotropic mechanical responses and plastic deformation mechanisms of cadmium telluride under indentations"
    C. Xu et al., Appl. Phys. A 128 (2022) 728 | doi: 10.1007/s00339-022-05873-7
  537. "Solid-state bonding behavior between surface-nanostructured Cu and Au: a molecular dynamics simulation"
    H. Tatsumi et al., Scientific Reports 12 (2022) 12755 | doi: 10.1038/s41598-022-17119-w
  538. "A multi-grid sampling multi-scale method for crack initiation and propagation"
    Z. Cheng et al., Engin. Frac. Mech. 271 (2022) 108671 | doi: 10.1016/j.engfracmech.2022.108671
  539. "Learning Grain-Boundary Segregation: From First Principles to Polycrystals"
    M. Wagih and C.A. Schuh, Phys. Rev. Lett. 129 (2022) 046102 | doi: 10.1103/PhysRevLett.129.046102
  540. "Carbon nanomaterials in nickel and iron helping to disperse or release He atoms"
    G. Wei et al., Mater. Today Commun. 32 (2022) 104024 | doi: 10.1016/j.mtcomm.2022.104024
  541. "Enhanced thermal stability of nanocrystalline Cu-Al alloy by nanotwin and nanoprecipitate"
    K. Sikdar et al., J. Alloys Comp. 922 (2022) 166273 | doi: 10.1016/j.jallcom.2022.166273
  542. "Deformation and Damage Characteristics of Copper/Honeycomb-Graphene under Shock Loading"
    Y-C. Wu et al., Int. J. Mech. Sciences 230 (2022) 107544 | doi: 10.1016/j.ijmecsci.2022.107544
  543. "Unravelling the alkali transport properties in nanocrystalline A3OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction"
    L. Van Duong et al., RCS Advances 12 (2022) 20029-20036 | doi: 10.1039/D2RA03370D
  544. "Characteristics of ⟨a⟩ screw dislocations and their slip on prismatic and pyramidal planes in pure titanium from atomistic simulations"
    A. Rida et al., Materialia 24 (2022) 101503 | doi: 10.1016/j.mtla.2022.101503
  545. "Tension-compression asymmetry of grain-boundary sliding: A molecular dynamics study"
    X. Li et al., Mater. Lett. 325 (2022) 132822 | doi: 10.1016/j.matlet.2022.132822
  546. "Improving thermal stability and Hall-Petch breakdown relationship in nanocrystalline Cu: A molecular dynamics simulation study"
    S. Pal et al., Mater. Lett. 324 (2022) 132821 | doi: 10.1016/j.matlet.2022.132822
  547. "Robust recognition and exploratory analysis of crystal structures using machine learning"
    A. Leitherer, Ph.D. thesis, University of Berlin, Germany (2022) | doi: 10.18452/24732
  548. "Fundamental insights of mechanical polishing on polycrystalline Cu through molecular dynamics simulations"
    P. Ranjan et al., Mater. Today Commun. 32 (2022) 103980 | doi: 10.1016/j.mtcomm.2022.103980
  549. "Atomistic Simulations of Plasticity Heterogeneity in Gradient Nano-grained FCC Metals"
    L. Xu et al., Mater. Design 221 (2022) 110929 | doi: 10.1016/j.matdes.2022.110929
  550. "First principles calculations of charge shift photocurrent in vdWs slide double layered 2D h-BN and β-GeS homostructures"
    N.T. Kaner et al., J. Phys. Chem. Solids 169 (2022) 110887 | doi: 10.1016/j.jpcs.2022.110887
  551. "Wettability and work of adhesion of water nanodroplet on (001) surface of cement paste"
    X. Zhu et al., Cement Concrete Res. 159 (2022) 106896 | doi: 10.1016/j.cemconres.2022.106896
  552. "Effect of deformation conditions on compression phase transformation of AZ31"
    Q. Yang et al., Nanotech. Reviews 11 (2022) 2547-2564 | doi: 10.1515/ntrev-2022-0151
  553. "Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys"
    Y. Hu and W.A. Curtin, Acta Mater. 237 (2022) 118144 | doi: 10.1016/j.actamat.2022.118144
  554. "Uniaxial ratcheting behavior and molecular dynamics simulation evaluation of 316LN stainless steel"
    C. Hong et al., Mater. Science Engin. A 849 (2022) 143535 | doi: 10.1016/j.msea.2022.143535
  555. "The grain boundary effect on shock induced spallation of polycrystalline uranium"
    D. Luan et al., Int. J. Mech. Sciences 228 (2022) 107491 | doi: 10.1016/j.ijmecsci.2022.107491
  556. "Molecular dynamics study on the effect of Ni atoms on the crack arrest performance of Fe–Ni alloy"
    C. Yang et al., Mater. Corrosion 73 (2022) 1879-1887 | doi: 10.1002/maco.202213229
  557. "Atomistic simulations of AuTi high-temperature shape memory alloys"
    W.-S. Ko et al., Int. J. Mech. Sciences 227 (2022) 107467 | doi: 10.1080/02670836.2022.2081774
  558. "Molecular dynamics simulation of the γ' phase deformation behaviour in nickel-based superalloys"
    Y. Chen et al., Mater. Science Tech. 38 (2022) 1439-1450 | doi: 10.1080/02670836.2022.2081774
  559. "Temperature-induced different deformation mechanisms for compressive behavior of nanotwinned Cu: molecular dynamics simulation"
    Z. Yang et al., J. Nanopart. Res. 24 (2022) 127 | doi: 10.1007/s11051-022-05514-3
  560. "Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy"
    M.K. Gupta et al., J. Molec. Model. 28 (2022) 187 | doi: 10.1007/s00894-022-05183-y
  561. "Grain Size and Heterophase Effects on Mechanical Properties of Mg-Cu Nanoglasses"
    Y. Chen et al., Front. Mater. 9 (2022) 908952 | doi: 10.3389/fmats.2022.908952
  562. "How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high‑entropy alloys rearrange during the melting process"
    S.P. Ju et al., Scientific Reports 12 (2022) 5183 | doi: 10.1038/s41598-022-09203-y
  563. "Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting"
    L. Zhao et al., J. Europ. Ceram. Soc. 42 (2022) 5448-5457 | doi: 10.1016/j.jeurceramsoc.2022.06.002
  564. "On the higher-order pseudo-continuum characterization of discrete kinematic results from experimental measurement or discrete simulation"
    M.S. Khorrami et al., J. Mech. Phys. Solids 166 (2022) 104953 | doi: 10.1016/j.jmps.2022.104953
  565. "Grain Size Effects on Mechanical Properties of Nanocrystalline Cu6Sn5 Investigated Using Molecular Dynamics Simulation"
    W. Huang et al., Materials 15 (2022) 3889 | doi: 10.3390/ma15113889
  566. "Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel"
    S.M. Zamzamian et al., Comput. Mater. Science 211 (2022) 111553 | doi: 10.1016/j.commatsci.2022.111553
  567. "Nanoscale insights into the damage tolerance of Cantor alloys at cryogenic temperatures"
    W. Ji and M.S. Wu, Int. J. Mech. Sciences 226 (2022) 107406 | doi: 10.1016/j.ijmecsci.2022.107406
  568. "Influences of grain size and twin boundary on the tensile properties of nanocrystalline face-centered cubic Cu50Ni50 alloy"
    A.-S. Tran, Molec. Simul. 48 (2022) 1256-1268 | doi: 10.1080/08927022.2022.2080823
  569. "Deep potential development of transition-metal-rich carbides"
    T. McGilvry-James et al., MRS Adv. 7 (2022) 468-473 | doi: 10.1557/s43580-022-00289-0
  570. "Ultra-dense dislocations stabilized in high entropy oxide ceramics"
    Y. Han et al., Nature Commun. 13 (2022) 2871 | doi: 10.1038/s41467-022-30260-4
  571. "Atomic-scale insight into interaction mechanism between extended dislocation and amorphous phase in high entropy alloys"
    L. Han et al., J. Non-Cryst. Solids 590 (2022) 121695 | doi: 10.1016/j.jnoncrysol.2022.121695
  572. "Dislocation-Pipe Diffusion of Protons in Hydrated Yttrium-Doped Barium Zirconate Simulated by Reactive Molecular Dynamics"
    X. Li et al., ACS Appl. Energy Mater. 5 (2022) 7269-7276 | doi: 10.1021/acsaem.2c00805
  573. "Decipher the ultra-high strengthening and toughening efficiency of GNS-MgO/Mg layered composite with in-situ enhanced interface"
    Y. Xiang et al., Carbon 196 (2022) 783-794 | doi: 10.1016/j.carbon.2022.04.063
  574. "Mechanical properties of samarium cobalt: A molecular dynamics study"
    Z. Zhao et al., Mater. Today Commun. 31 (2022) 103676 | doi: 10.1016/j.mtcomm.2022.103676
  575. "Molecular dynamics simulation study on crystal anisotropy of single crystal Mg nano-scratch"
    Y. Sun et al., Appl. Phys. A 128 (2022) 484 | doi: 10.1007/s00339-022-05581-2
  576. "Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys"
    A. Prakash et al., Metall. Mater. Trans. A 53 (2022) 2689-2707 | doi: 10.1007/s11661-022-06698-y
  577. "Molecular dynamics study on the effect of temperature on HCP→FCC phase transition of magnesium alloy"
    C. Xue et al., J. Magnesium Alloys (accepted) | doi: 10.1016/j.jma.2022.03.013
  578. "Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations"
    P. Pegolo et al., npj Comput. Mater. 8 (2022) 24 | doi: 10.1038/s41524-021-00693-4
  579. "Effects of precipitate size and spacing on deformation-induced fcc to bcc phase transformation"
    E. Zarkadoula et al., Mater. Res. Lett. 10 (2022) 585-592 | doi: 10.1080/21663831.2022.2067504
  580. "Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: a combined empirical potential and first-principles study"
    J. Furstoss et al., Amer. Miner. 107 (2022) 2034-2043 | doi: 10.2138/am-2022-8420
  581. "Phase transition and nanomechanical properties of refractory high-entropy alloy thin films: effects of co-sputtering Mo and W on a TiZrHfNbTa system"
    C. Cheng et al., Nanoscale 14 (2022) 7561-7568 | doi: 10.1039/D2NR01635D
  582. "Molecular dynamics simulations on shock induced plasticity and stacking fault of coherent {001} Ni/Ni3Al Laminate Composite"
    J. Hao et al., J. Mater. Res. Tech. 18 (2022) 4930-4945 | doi: 10.1016/j.jmrt.2022.04.074
  583. "Molecular Dynamics Study of Melting Behavior of Planar Stacked Ti–Al Core–Shell Nanoparticles"
    H. Zhang et al., J. Compos. Sci. 6 (2022) 126 | doi: 10.3390/jcs6050126
  584. "Role of point defects in stress-induced martensite transformations in NiTi shape memory alloys: A molecular dynamics study"
    C. Yang and J.P. Wharry, Phys. Rev. B 105 (2022) 144108 | doi: 10.1103/PhysRevB.105.144108
  585. "Xenon Ion Implantation Induced Surface Compressive Stress for Preventing Dendrite Penetration in Solid-State Electrolytes"
    X. Yao et al., Small 18 (2022) 2108124 | doi: 10.1002/smll.202108124
  586. "The free electron model and the electronic energy losses of protons at low velocities interacting with polycrystalline tantalum"
    M. Mery et al., Radiat. Eff. Defects Solids 177 (2022) 161-172 | doi: 10.1080/10420150.2022.2049789
  587. "Interpreting force response patterns of a mechanically driven crystallographic phase transition"
    A. Maitra and B. Singh, Phys. Rev. Mater. 6 (2022) 043404 | doi: 10.1103/PhysRevMaterials.6.043404
  588. "High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study"
    D.T. Hong Hue et al., Vacuum 201 (2022) 111104 | doi: 10.1016/j.vacuum.2022.111104
  589. "Deformation mechanism of embedded hydride within the polycrystalline zirconium matrix"
    H. Ghaffarian and D. Jang, J. Nucl. Mater. 565 (2022) 153736 | doi: 10.1016/j.jnucmat.2022.153736
  590. "Atomistic dynamics of disconnection-mediated grain boundary plasticity: A case study of gold nanocrystals"
    Q. Zhu et al., J. Mater. Science Tech. 125 (2022) 182-191 | doi: 10.1016/j.jmst.2022.02.040
  591. "Atomic energy in grain boundaries studied by machine learning"
    X. Song and C. Deng, Phys. Rev. Mater. 6 (2022) 043601 | doi: 10.1103/PhysRevMaterials.6.043601
  592. "Atomistic simulations and theoretical modelling of dislocation slip and yield response of industrial Tantalum alloys"
    D. Singh et al., Materialia 23 (2022) 101429 | doi: 10.1016/j.mtla.2022.101429
  593. "Identifying the microstructural features associated with void nucleation during elevated-temperature deformation of copper"
    P.J. Noell et al., Fatigue Fract. Eng. Mater. Struct. (2022) 1-18 | doi: 10.1111/ffe.13707
  594. "Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials"
    F. Grasselli, J. Chem. Phys. 156 (2022) 134705 | doi: 10.1063/5.0087382
  595. "Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis"
    S.M. Handrigan and S. Nakhla, Molec. Simul. 48 (2022) 976-990 | doi: 10.1080/08927022.2022.2059479
  596. "Interaction of Carbon and Extended Defects in α-Fe Studied by First-Principles Based Interatomic Potential"
    T.D. Pham et al., Mater. Trans. 63 (2022) 475-483 | doi: 10.2320/matertrans.MT-M2021240
  597. "Transformation yield surface of nanocrystalline NiTi shape memory alloy"
    Y. Zhang et al., Int. J. Mech. Sciences 222 (2022) 107258 | doi: 10.1016/j.ijmecsci.2022.107258
  598. "Mechanical response of nanoindentation and material strengthening mechanism of nt-cBN superhard materials based on molecular dynamics"
    Z. Hao et al., Int. J. Refract. Hard Mater. 106 (2022) 105844 | doi: 10.1016/j.ijrmhm.2022.105844
  599. "An atomistic study of the influence of carbon on the core structure of screw dislocation in BCC Fe and its consequences on non-Schmid behavior"
    S.S. Sarangi and A.K. Kanjarla, Mater. Today Commun. 31 (2022) 103285 | doi: 10.1016/j.mtcomm.2022.103285
  600. "Deformation mechanisms of Al thin films: In-situ TEM and molecular dynamics study"
    L. Bajtošová et al., Scripta Mater. 215 (2022) 114688 | doi: 10.1016/j.scriptamat.2022.114688
  601. "How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process"
    S.-P. Ju et al., Scientific Reports 12 (2022) 5183 | doi: 10.1038/s41598-022-09203-y
  602. "Atomistic simulation of the effect of radiation-induced point defects on uniaxial tension behavior of single-crystal α-Fe containing low carbon in solution"
    S.M. Zamzamian et al., Eur. Phys. J. Plus 137 (2022) 391 | doi: 10.1140/epjp/s13360-022-02608-8
  603. "A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries"
    C. Onwudinanti et al., J. Phys. Chem. C 126 (2022) 5950-5959 | doi: 10.1021/acs.jpcc.1c08776
  604. "Autonomous high-throughput computations in catalysis"
    S.N. Steinmann et al., Chem. Catalysis 2 (2022) 940-956 | doi: 10.1016/j.checat.2022.02.009
  605. "Effect of Tungsten Addition on Shock Loading Behavior in Ta–W System: A Molecular Dynamics Study"
    A. Kedharnath et al., in Advances in Structural Integrity. Lecture Notes in Mechanical Engineering (2022) 113-122 | doi: 10.1007/978-981-16-8724-2_11
  606. "Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {100}Al plates"
    V.S. Krasnikov et al., Comput. Mater. Science 207 (2022) 111331 | doi: 10.1016/j.commatsci.2022.111331
  607. "Uncovering strengthening and softening mechanisms of nano-twinned CoCrFeCuNi high entropy alloys by molecular dynamics simulation"
    T.Z. Shen et al., J. Appl. Phys. 131 (2022) 094304 | doi: 10.1063/5.0082835
  608. "Orientation dependence of mechanical behavior and phase transformation of NiTi shape memory alloy with multilayer structures by molecular dynamics simulation"
    M. Wang et al., J. Mater. Res. Tech. 18 (2022) 943-961 | doi: 10.1016/j.jmrt.2022.02.125
  609. "Rapid dehydrogenation of metallic materials under external electric field"
    R. Ma et al., Mater. Today 31 (2022) 103350 | doi: 10.1016/j.mtcomm.2022.103350
  610. "Effect of Twin Boundary Density on Mechanical Behavior of Al0.1CoCrFeNi High-Entropy Alloy by Molecular Dynamics Simulation"
    L. Zhang et al., Front. Mater. 9 (2022) 849051 | doi: 10.3389/fmats.2022.849051
  611. "Numerical investigation on the temperature effect in nanometric cutting of polycrystalline silicon"
    C. Liu et al., Int. J. Mech. Sciences 220 (2022) 107172 | doi: 10.1016/j.ijmecsci.2022.107172
  612. "Atomistic aspects of load transfer and fracture in CNT-reinforced aluminium"
    S. Nasiri et al., Materialia 22 (2022) 101376 | doi: 10.1016/j.mtla.2022.101376
  613. "Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity"
    S. Tripathi et al., Acta Mater. 229 (2022) 117790 | doi: 10.1016/j.actamat.2022.117790
  614. "Molecular dynamics investigation on mechanical behaviour and phase transition of noncrystalline NiTi shape memory alloy containing amorphous surface"
    M. Wang et al., Appl. Surf. Science 587 (2022) 152871 | doi: 10.1016/j.apsusc.2022.152871
  615. "Peierls–Nabarro modeling of twinning dislocations in fcc metals"
    S.S.R. Pulagam and A. Dutta, Comput. Mater. Science 206 (2022) 111269 | doi: 10.1016/j.commatsci.2022.111269
  616. "Development of neural network potential for MD simulation and its application to TiN"
    T. Miyagawa et al., Comput. Mater. Science 206 (2022) 111303 | doi: 10.1016/j.commatsci.2022.111303
  617. "Unveiling the role of glassy nanodomains in strength and plasticity of crystal-glass nanocomposites via atomistic simulation"
    K. Gan and Z. Li, J. Appl. Phys. 131 (2022) 085109 | doi: 10.1063/5.0080746
  618. "Hydrogen adsorption in phase and grain boundaries of pearlitic steels and its effects on tensile strength"
    X. Wang et al., MRS Advances 7 (2022) 383-387 | doi: 10.1557/s43580-022-00237-y
  619. "Crystal orientation of epitaxial oxide film on silicon substrate"
    S. Kaneko et al., Appl. Surf. Science 586 (2022) 152776 | doi: 10.1016/j.apsusc.2022.152776
  620. "The influence of premixed interlayers on the reaction propagation in Al–Ni multilayers -An MD approach"
    F. Schwarz and R. Spolenak, J. Appl. Phys. 131 (2022) 075107 | doi: 10.1063/5.0079035
  621. "Primary creep X80 pipeline steel at room temperature using molecular dynamics simulation"
    P. Wang et al., Appl. Phys. A 128 (2022) 204 | doi: 10.1007/s00339-022-05339-w
  622. "Atomic study on deformation behaviors of crystal-glass nanocomposite with a typical hierarchical structure"
    K. Gan et al., Comput. Mater. Science 206 (2022) 111287 | doi: 10.1016/j.commatsci.2022.111287
  623. "Deformation mechanisms of TRIP–TWIP medium-entropy alloys via molecular dynamics simulations"
    Z. Pan et al., Int. J. Mech. Sciences 219 (2022) 107098 | doi: 10.1016/j.ijmecsci.2022.107098
  624. "Crystallization and hydrogen absorption in a Ni32Nb28Zr30Fe10 melt spun alloy and correlation with icosahedral clusters"
    F. Trequattrini et al., Int. J. Hydrogen Energy 47 (2022) 10298-10307 | doi: 10.1016/j.ijhydene.2022.01.119
  625. "Thermodynamic and kinetic corrosion behavior of alloys in molten MgCl2–NaCl eutectic: FPMD simulations and electrochemical technologies"
    X. Li et al., Solar Energy Mater. Solar Cells 238 (2022) 111624 | doi: 10.1016/j.solmat.2022.111624
  626. "Atomistic analysis of 3D fracture fingerprints of mono- and bi-crystalline diamond and gold nanostructures"
    F. Molaei et al., Engin. Frac. Mech. 263 (2022) 108291 | doi: 10.1016/j.engfracmech.2022.108291
  627. "Effects of elasticity and dislocation core structure on the interaction of dislocations with embedded CNTs in Aluminium: An atomistic simulation study"
    S. Nasiri and M. Zaiser, Materialia 21 (2022) 101347 | doi: 10.1016/j.mtla.2022.101347
  628. "A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li10GeP2S12 Solid Electrolyte"
    J.A. Dawson and M.S. Islam, ACS Materials Lett. (2022) | doi: 10.1021/acsmaterialslett.1c00766
  629. "Industrial textile removal using date pit assisted CuO- MgO nanocomposite: Molecular dynamics and biosynthesis analysis"
    J. Sackey et al., J. King Saud Univ. Science (2022) | doi: 10.1016/j.jksus.2022.101840
  630. "Mechanical response of single-crystal copper under vibration excitation based on molecular dynamics simulation"
    Z. Qiu-yang et al., J. Manufac. Processes 75 (2022) 605-616 | doi: 10.1016/j.jmapro.2021.11.066
  631. "Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations"
    P. Pegolo et al., npj Comput. Mater. 8 (2022) 24 | doi: 10.1038/s41524-021-00693-4
  632. "Atomistic Insight into the Texture Weakening and Shear-Shuffle Twinning Mechanism During Cold-Rolling of Magnesium"
    K.V. Reddy and S. Pal, JOM 74 (2022) 1387-1394 | doi: 10.1007/s11837-021-05092-0
  633. "Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloys"
    A. Bakaev et al., Comput. Mater. Science 204 (2022) 111151 | doi: 10.1016/j.commatsci.2021.111151
  634. "Delay of inverse Hall-Petch relationship of nanocrystalline Cu by modifying grain boundaries with coherent twins"
    H. Hu et al., Phys. Rev. B 105 (2022) 024107 | doi: 10.1103/PhysRevB.105.024107
  635. "Grain segmentation in atomistic simulations using orientation-based iterative self-organizing data analysis"
    M. Vimal et al., Materialia 21 (2022) 101314 | doi: 10.1016/j.mtla.2022.101314
  636. "Atomistic elucidation of mechanical properties and fracture phenomenon of defective indium selenide monolayer"
    Md.F. Jamil et al., Comput. Condens. Matt. 30 (2022) e00637 | doi: 10.1016/j.cocom.2021.e00637
  637. "Amorphous Intergranular Film Effect on the Texture and Structural Evolution During Cold-Rolling of Nanocrystalline Ni–Zr Alloys"
    K.V. Reddy et al., Metall. Mater. Trans. A 53 (2022) 1025-1034 | doi: 10.1007/s11661-021-06574-1
  638. "Structural transformation and strain localization at twin boundaries in Al0.4CoCrFeNi high-entropy alloy"
    D.-Q. Doan et al., Appl. Surf. Science 582 (2022) 152383 | doi: 10.1016/j.apsusc.2021.152383
  639. "Grain Size Dependencies of Intergranular Solute Segregation in Nanocrystalline Materials"
    N. Tuchinda and C.A. Schuh, Acta Mater. 226 (2022) 117614 | doi: 10.1016/j.actamat.2021.117614
  640. "Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor"
    R. Kobayashi et al., Acta Mater. 226 (2022) 117596 | doi: 10.1016/j.actamat.2021.117596
  641. "Modeling the Effect of Short-Range Order on Cross-Slip in an FCC Solid Solution"
    A. Abu-Odeh and M. Asta, Acta Mater. 226 (2022) 117615 | doi: 10.1016/j.actamat.2021.117615
  642. "Nanomachining characteristics of textured polycrystalline NiFeCo alloy using molecular dynamics"
    D.-Q. Doan et al., J. Manufac. Proc. 74 (2022) 423-440 | doi: 10.1016/j.jmapro.2021.12.039
  643. "The preexisting edge dislocations as recombination center of point defects enhancing irradiation tolerance in CoCrCuFeNi high entropy alloy"
    Y. Liu et al., Materialia 21 (2022) 101307 | doi: 10.1016/j.mtla.2021.101307
  644. "Screw dislocation mobility in a face-centered cubic solid solution with short-range order"
    A. Abu-Odeh et al., Scripta Mater. 210 (2022) 114465 | doi: 10.1016/j.scriptamat.2021.114465
  645. "Spall and recompression processes with double shock loading of polycrystalline copper"
    J. Wang et al., Mechanics Mater. 165 (2022) 104194 | doi: 10.1016/j.mechmat.2021.104194
  646. "The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC"
    B. Yang et al., Comput. Mater. Science 203 (2022) 111114 | doi: 10.1016/j.commatsci.2021.111114
  647. "Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation -a first principles structural study"
    M. Hulyalkar et al., J. Molec. Model. 28 (2022) 4 | doi: 10.1007/s00894-021-05003-9
  648. "{111} tilt grain boundaries as barriers for slip transfer in bcc Fe"
    N. Kvashin et al., Comput. Mater. Science 203 (2022) 111044 | doi: 10.1016/j.commatsci.2021.111044
  649. "Defect Interaction Summary between Edge Dislocations and ⟨112⟩-axis Symmetric Tilt Grain Boundaries in Copper on Activation Barriers and Critical Stresses"
    L. Li et al., Int. J. Plast. 149 (2022) 103153 | doi: 10.1016/j.ijplas.2021.103153
  650. "Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz"
    F. Molaei, J. Molec. Graphics Modell. 111 (2022) 108085 | doi: 10.1016/j.jmgm.2021.108085
  651. "An atomistic analysis of the effect of grain boundary and the associated deformation mechanisms during plain strain compression of a Cu bicrystal"
    S. Chandra et al., Comput. Mater. Science 202 (2022) 110953 | doi: 10.1016/j.commatsci.2021.110953
  652. "Uncovering the softening mechanism and exploring the strengthening strategies in extremely fine nanograined metals: a molecular dynamics study"
    H.R. Peng et al., J. Mater. Science Tech. 109 (2022) 186-196 | doi: 10.1016/j.jmst.2021.08.078
  653. "Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties"
    H. Zhang et al., J. Phys. D: Appl. Phys. 55 (2022) 025302 | doi: 10.1088/1361-6463/ac2ad7
  654. "The near-surface microstructural evolution and the influence of Si particles during nanoscratching of nanocrystalline Al"
    X. Luo et al., Applied Surf. Science 573 (2022) 151533 | doi: 10.1016/j.apsusc.2021.151533
  655. "Shear stress relaxation through the motion of edge dislocations in Cu and Cu–Ni solid solution: A molecular dynamics and discrete dislocation study"
    I.A. Bryukhanov and V.A. Emelyanov, Comput. Mater. Science 201 (2022) 110885 | doi: 10.1016/j.commatsci.2021.110885
  656. "Sintering mechanism of calcium oxide/calcium carbonate during thermochemical heat storage process"
    X.K. Tian et al., Chem. Engin. J. 428 (2022) 131229 | doi: 10.1016/j.cej.2021.131229
  657. "Atomic structure of grain boundaries in UO2 Bicrystals: A coupled high resolution transmission electron Microscopy/Atomistic simulation approach"
    E. Bourasseau et al., Scripta Mater. 206 (2022) 114191 | doi: 10.1016/j.scriptamat.2021.114191
  658. "Experimental decoding of grain boundary-based plastic deformation"
    Y. Wu et al., Scripta Mater. 225 (2022) 117534 | doi: 10.1016/j.actamat.2021.117534
  659. "Strontium stannate as an alternative anode for Na- and K-Ion batteries: A theoretical study"
    Y.A. Zulueta et al., J. Phys. Chem. Sol. 162 (2022) 110505 | doi: 10.1016/j.jpcs.2021.110505
  660. "Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects"
    A.F. Zurhelle et al., Adv. Mater. Interf. 9 (2022) 2101257 | doi: 10.1002/admi.202101257
  661. "Atomic Simulation of Crystallographic Orientation Effect on Void Shrinkage and Collapse in Single-Crystal Copper under Shock Compression"
    M. Wang et al., J. Mater. Engin. Perf. 31 (2022) 2991-3003 | doi: 10.1007/s11665-021-06438-0
  662. "SPaMD studio: An integrated platform for atomistic modeling, simulation, analysis, and visualization"
    Z.R. Liu et al., Comput. Mater. Science 210 (2022) 111027 | doi: 10.1016/j.commatsci.2021.111027
  663. "Stable nanocrystalline structure attainment and strength enhancement of Cu base alloy using bi-modal distributed tungsten dispersoids"
    D. Roy et al., Philos. Mag. A: Mater. Science 102 (2022) 189-209 | doi: 10.1080/14786435.2021.1988173
  664. "A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite"
    S.S. Ibrahim Almishal et al., Curr. Appl. Phys. 40 (2022) 126-131 | doi: 10.1016/j.cap.2021.08.011
  665. "Bauschinger Effect Analysis in Polycrystalline Copper: an Atomistic Simulation"
    A. Rajput and S.K. Paul, Trans. Ind. Nat. Acad. Engin. 7 (2022) 235-242 | doi: 10.1007/s41403-021-00266-3
  666. 2021
  667. "The Local Rearrangement of Tension Deformation in AlSi Amorphous Alloy: A Molecular Dynamics Study"
    Y. Li et al., Mater. Trans. 62 (2021) 642-646 | doi: 10.2320/matertrans.MT-M2020351
  668. "Effect of twin boundary on mechanical behavior of Cr26Mn20Fe20Co20Ni14 high-entropy alloy by molecular dynamics simulation"
    S. Tian-Zhan et al., Acta Phys. Sin. 70 (2021) 186201 | doi: 10.7498/aps.70.20210324
  669. "Dislocations and nanomechanics in Alumina using atomistic simulations"
    Q. Xu, PhD thesis (2021) | NNT: 2021LYSEI091
  670. "Atomistic simulations of deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers"
    B. Ding et al., J. Appl. Phys. 130 (2021) 244301 | doi: 10.1063/5.0070470
  671. "Deformation mechanism and tensile properties of nanocrystalline CoCrCuFeNi high-entropy alloy: a molecular dynamics simulation study"
    A.S. Tran, Phys. Scripta 96 (2021) 125410 | doi: 10.1088/1402-4896/ac3f6a
  672. "Grain-size effects on the deformation in nanocrystalline multi-principal element alloy"
    A. Roy et al., Mater. Chem. Phys. 277 (2021) 125546 | doi: 10.1016/j.matchemphys.2021.125546
  673. "Molecular simulation of metal-carbon nanoparticle composites"
    S. Nasiri, PhD thesis (2021) | urn: urn:nbn:de:bvb:29-opus4-174333
  674. "Atomic-scale perspective of mechanical properties and fracture mechanisms of graphene/WS2/graphene heterostructure"
    T.M.T. Oishi et al., Comput. Condens. Matt. 29 (2021) e00612 | doi: 10.1016/j.cocom.2021.e00612
  675. "Understanding creep in TiAl alloys on the nanosecond scale by molecular dynamics simulations"
    H. Ganesan et al., Mater. Design 212 (2021) 110282 | doi: 10.1016/j.matdes.2021.110282
  676. "Strain Rate and Temperature Effects on Tensile Properties of Polycrystalline Cu6Sn5 by Molecular Dynamic Simulation"
    W. Huang et al., Crystals 11 (2021) 1415 | doi: 10.3390/cryst11111415
  677. "sxdm - A python framework for analysis of Scanning X-Ray Diffraction Microscopy data"
    W. Judge et al., Software Impacts 10 (2021) 100172 | doi: 10.1016/j.simpa.2021.100172
  678. "Influence of Mo Segregation at Grain Boundaries on the High Temperature Creep Behavior of Ni-Mo Alloys: An Atomistic Study"
    Q. Li et al., Materials 14 (2021) 6966 | doi: 10.3390/ma14226966
  679. "Molecular Dynamics Simulations of the Tensile Mechanical Responses of Selective Laser-Melted Aluminum with Different Crystalline Forms"
    Q. Zeng et al., Crystals 11 (2021) 1388 | doi: 10.3390/cryst11111388
  680. "A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa"
    P. Hirel et al., Phys. Chem. Miner. 48 (2021) 46 | doi: 10.1007/s00269-021-01170-6
  681. "Effects of Carbon Segregation and Interface Roughness on the Mobility of Solid-liquid Interface in Fe-C Alloy: A Molecular Dynamics Study"
    L. Gui et al., Materialia 20 (2021) 101266 | doi: 10.1016/j.mtla.2021.101266
  682. "Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211)B CdZnTe Substrates"
    N. Hew et al., ACS Appl. Electron. Mater 3 (2021) 5102-5113 | doi: 10.1021/acsaelm.1c00835
  683. "In-situ TEM deformation of free-standing thin films and molecular dynamics simulations"
    L. Bajtošová et al., AIP Conf. Proc. 2411 (2021) 030002 | doi: 10.1063/5.0067513
  684. "Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy"
    Q. Yang et al., Nano 16 (2021) 2150118 | doi: 10.1142/S1793292021501186
  685. "Molecular dynamics simulations of screw dislocation mobility in bcc Nb"
    N. Zotov and B. Grabowski, Modelling Simul. Mater. Sci. Eng. 29 (2021) 085007 | doi: 10.1088/1361-651X/ac2b02
  686. "Locking of Screw Dislocations in Silicon due to Core Structure Transformation"
    X. Huang et al., J. Phys. Chem. C 125 (2021) 24710-24718 | doi: 10.1021/acs.jpcc.1c07600
  687. "Diffusion in hypo-stoichiometric uranium mononitride"
    J.J. Li and S.T. Murphy, Prog. Nucl. Energy 142 (2021) 103995 | doi: 10.1016/j.pnucene.2021.103995
  688. "Mechanical properties and scaling laws of polycrystalline CuZr shape memory alloy"
    Y. Zhang et al., J. Appl. Phys. 130 (2021) 155106 | doi: 10.1063/5.0065441
  689. "Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing"
    A.K. Hoshiar et al., Nanomat. 11 (2021) 2754 | doi: 10.3390/nano11102754
  690. "Effect of grain boundaries on the work function of hafnium: A first-principles investigation"
    L. Bai et al., J. Appl. Phys. 130 (2021) 155103 | doi: 10.1063/5.0060197
  691. "Application of Grain Boundary Segregation Prediction Using a Nano-Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc-Fe Polycrystals"
    K. Ito et al., J. Japan Inst. Met. Mater. 85 (2021) 421-429 | doi: 10.2320/jinstmet.J2021034
  692. "Formation of polytypes structures in Mg single crystals"
    M. Niewczas and A. Kula, Acta Mater. 220 (2021) 117266 | doi: 10.1016/j.actamat.2021.117266
  693. "Phase stability, mechanical, thermal, electronic properties, anisotropy, lattice dynamics and APB-energies of Ti2AlX intermetallics in α2, B2, and O phases: A First Principle Study"
    K. Goyal et al., Mater. Today Commun. 29 (2021) 102864 | doi: 10.1016/j.mtcomm.2021.102864
  694. "Effects of Precipitate on the Phase Transformation of Single-Crystal NiTi Alloy under Thermal and Mechanical Loads: A Molecular Dynamics Study"
    S. Ataollahi et al., Mater. Today Commun. 29 (2021) 102859 | doi: 10.1016/j.mtcomm.2021.102859
  695. "Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields"
    K. Kuppart et al., Micromachines 12 (2021) 1178 | doi: 10.3390/mi12101178
  696. "Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study"
    H. Wang et al., Europ. Phys. J. B 94 (2021) 194 | doi: 10.1140/epjb/s10051-021-00199-4
  697. "Molecular dynamics study of the influence of microstructure on reaction front propagation in Al-Ni multilayers"
    F. Schwarz and R. Spolenak, Appl. Phys. Lett. 119 (2021) 133901 | doi: 10.1063/5.0060922
  698. "Atomistic simulation of nanoindentation response of dual-phase nanocrystalline CoCrFeMnNi high-entropy alloy"
    Y. Qiu et al., J. Appl. Phys. 130 (2021) 125102 | doi: 10.1063/5.0057591
  699. "Grain boundary relaxation in doped nano-grained aluminum"
    W. Ye et al., Materials Today 29 (2021) 102808 | doi: 10.1016/j.mtcomm.2021.102808
  700. "Tuning the mechanical properties of functionally graded nickel and aluminium alloy at the nanoscale"
    S. Mitra et al., RSC Adv. 11 (2021) 30705-30718 | doi: 10.1039/D1RA04571G
  701. "Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study"
    G. Grabowski and N. Zotov, Comput. Mater. Science 200 (2021) 110804 | doi: 10.1016/j.commatsci.2021.110804
  702. "Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation"
    T.P. Matson and C.A. Schuh, Nanomaterials 11 (2021) 2360 | doi: 10.3390/nano11092360
  703. "Study on Wear Behavior of FeNiCrCoCu High Entropy Alloy Coating on Cu Substrate Based on Molecular Dynamics"
    J. Li et al., Applied Surf. Science 570 (2021) 151236 | doi: 10.1016/j.apsusc.2021.151236
  704. "Molecular dynamics simulation of silicon vacancy defects in silicon carbide by hydrogen ion implantation and subsequent annealing"
    Y. Fan et al., Diamond Relat. Mater. 119 (2021) 108595 | doi: 10.1016/j.diamond.2021.108595
  705. "Hydrogen effect on the intergranular failure in polycrystal α-iron with different crystal sizes"
    X. Xing et al., Int. J. Hydrogen Energy 46 (2021) 36528-36538 | doi: 10.1016/j.ijhydene.2021.08.126
  706. "Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe"
    H. Zhang et al., Materials 14 (2021) 5029 | doi: 10.3390/ma14175029
  707. "Molecular Dynamics Simulation-Based Investigation of Mechanical Behavior of CNT Embedded Nanocrystalline Al at Cryogenic Temperature"
    P.N. Babu and S. Pal, in Processing and Characterization of Materials, Springer Proceedings in Materials 13 (2021) 211-221 | doi: 10.1007/978-981-16-3937-1_22
  708. "Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential"
    C.M. Andolina et al., Phys. Rev. Mater. 5 (2021) 083804 | doi: 10.1103/PhysRevMaterials.5.083804
  709. "FPMD studies on the microstructures and transport properties of molten MgCl2-NaCl-KCl with addition of active metals"
    X. Li et al., Solar Energy Mater. Solar Cells 232 (2021) 111351 | doi: 10.1016/j.solmat.2021.111351
  710. "Molecular dynamics study on the relationship between phase transition mechanism and loading direction of AZ31"
    Q. Yang et al., Scientific Reports 11 (2021) 17229 | doi: 10.1038/s41598-021-96469-3
  711. "Database-driven semigrand canonical Monte Carlo method: Application to segregation isotherm on defects in alloys"
    R.P. Campos et al., Phys. Rev. E 104 (2021) 025310 | doi: 10.1103/PhysRevE.104.025310
  712. "A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments"
    R. Namakian et al., Appl. Surf. Science 570 (2021) 151013 | doi: 10.1016/j.apsusc.2021.151013
  713. "Molecular Origins of Deformation in Amorphous Methane Hydrates"
    P. Cao, J. Phys. Chem. B 125 (2021) 9811-9823 | doi: 10.1021/acs.jpcb.1c03777
  714. "Prediction of shear strength of cluster-strengthened aluminum with multi-scale approach describing transition from cutting to bypass of precipitates by dislocations"
    E.V. Fomin et al., Int. J. Plast. 146 (2021) 103095 | doi: 10.1016/j.ijplas.2021.103095
  715. "Atomistic simulations of effects of Zr solute and loading mode on mechanical behavior of nanocrystalline Cu"
    C.-D. Wu and H.-X. Li, J. Appl. Phys. 130 (2021) 075102 | doi: 10.1063/5.0055939
  716. "Molecular dynamics simulation and theoretical modeling of free surface effect on nanocrack initiation induced by grain boundary sliding in nanocrystalline materials"
    X. Li and W. Ma, Mater. Lett. 304 (2021) 130647 | doi: 10.1016/j.matlet.2021.130647
  717. "Prediction of Compressive Strength of SCC-Containing Metakaolin and Rice Husk Ash Using Machine Learning Algorithms"
    S. Aggarwal et al., in Computational Technologies in Materials Science, CRC Press (2021) | doi: 10.1201/9781003121954-9
  718. "When More Is Less: Plastic Weakening of Single Crystalline Ag Nanoparticles by the Polycrystalline Au Shell"
    A. Sharma et al., ACS Nano 15 (2021) 14061-14070 | doi: 10.1021/acsnano.1c02976
  719. "Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra"
    M. Wagih and C.A. Schuh, Acta Mater. 217 (2021) 117177 | doi: 10.1016/j.actamat.2021.117177
  720. "Robust, Multi-Length-Scale, Machine Learning Potential for Ag–Au Bimetallic Alloys from Clusters to Bulk Materials"
    C.M. Andolina et al., J. Phys. Chem. C 125 (2021) 17438-17447 | doi: 10.1021/acs.jpcc.1c04403
  721. "Strengthening Cu/Ni nanolayered composites by introducing thin Ag interlayers: A molecular dynamics simulation study"
    Y. Wang and J. Li, J. Appl. Phys. 130 (2021) 045109 | doi: 10.1063/5.0052978
  722. "Distortion of a polycrystalline Al bar in a vice fixture: molecular dynamics analysis of grain movement and rotation"
    V.H. Vardanyan et al., Int. J. Adv. Manufact. Tech. 117 (2021) 147-158 | doi: 10.1007/s00170-021-07641-y
  723. "Correlation between complexity and mechanical recovery of metallic nanoarchitecture structures"
    H. Ke et al., MRS Commun. 11 (2021) 510-516 | doi: 10.1557/s43579-021-00065-5
  724. "Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries"
    Y.A. Zulueta et al., J. Phys. Chem. C 125 (2021) 14947-14956 | doi: 10.1021/acs.jpcc.1c02652
  725. "Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter"
    A. Żydek et al., Comput. Mater. Science 197 (2021) 110660 | doi: 10.1016/j.commatsci.2021.110660
  726. "Microscopic and macroscopic analyses of the interaction mechanism between defect growth and dislocation emission in single-crystal aluminum"
    X. Li et al., Fatigue Fract. Engin. Mater. Struct. 44 (2021) 3008-3022 | doi: 10.1111/ffe.13537
  727. "Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide"
    B. Liu et al., Adv. Theory Simul. 4 (2021) 2100113 | doi: 10.1002/adts.202100113
  728. "Atomistic simulation of crack propagation in CNT reinforced nanocrystalline aluminum under uniaxial tensile loading"
    P.N. Babu et al., Philos. Mag. 101 (2021) 1942-1964 | doi: 10.1080/14786435.2021.1948132
  729. "Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys"
    D.-Q. Doan et al., Scientific Reports 11 (2021) 13680 | doi: 10.1038/s41598-021-93272-y
  730. "Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale"
    J. Li et al., Mater. Today Commun. 26 (2021) 101837 | doi: 10.1016/j.mtcomm.2020.101837
  731. "Structural modelling and mechanical behaviors of graphene/carbon nanotubes reinforced metal matrix composites via atomic-scale simulations: A review"
    C. Qiu et al., Composites Part C: Open Access 4 (2021) 100120 | doi: 10.1016/j.jcomc.2021.100120
  732. "Anisotropic thermal conductivity in Li2TiO3 ceramic breeder materials"
    M. Sanjeev et al., Fusion Engin. Design 170 (2021) 112710 | doi: 10.1016/j.fusengdes.2021.112710
  733. "Hugoniot States and Mie-Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics"
    Y. Wang et al., Crystals 11 (2021) 664 | doi: 10.3390/cryst11060664
  734. "Towards the ultimate strength of iron: spalling through laser shock"
    G. Righi et al., Acta Mater. 215 (2021) 117072 | doi: 10.1016/j.actamat.2021.117072
  735. "Atomistic study of shock Hugoniot in columnar nanocrystalline copper"
    J. Hu and Z. Chen, Comput. Mater. Sci. 197 (2021) 110635 | doi: 10.1016/j.commatsci.2021.110635
  736. "Effect of growth twins on strength and microstructural evolution of nanocrystalline aluminum"
    Y. Shi and I. Szlufarska, J. Mater. Sci. 56 (2021) 14587-14597 | doi: 10.1007/s10853-021-06220-6
  737. "Local damage in grain boundary stabilized nanocrystalline aluminum"
    W. Ye et al., Mater. Lett. 300 (2021) 130153 | doi: 10.1016/j.matlet.2021.130153
  738. "Diffusion in doped and undoped amorphous zirconia"
    M.W. Owen et al., J. Nucl. Mater. 555 (2021) 153108 | doi: 10.1016/j.jnucmat.2021.153108
  739. "Nucleation of twinning dislocation loops in fcc metals"
    S. Kumari and A. Dutta, Mech. Mater. 160 (2021) 103934 | doi: 10.1016/j.mechmat.2021.103934
  740. "Flexoelectricity and transport properties of phosphorene nanoribbons undermechanical bending"
    T. Pandey et al., Phys. Rev. B 103 (2021) 235406 | doi: 10.1103/PhysRevB.103.235406
  741. "Influence of θ' Phase Cutting on Precipitate Hardening of Al-Cu Alloy during Prolonged Plastic Deformation: Molecular Dynamics and Continuum Modeling"
    V.S. Krasnikov et al., Appl. Sci. 11 (2021) 4906 | doi: 10.3390/app11114906
  742. "Micro-mechanical response of ultrafine grain and nanocrystalline tantalum"
    W. Yang et al., J. Mater. Res. Tech. 12 (2021) 1804-1815 | doi: 10.1016/j.jmrt.2021.03.080
  743. "Stacking fault and transformation-induced plasticity in nanocrystalline high-entropy alloys"
    J. Xiao et al., J. Mater. Res. 36 (2021) 2705-2714 | doi: 10.1557/s43578-021-00140-6
  744. "Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation"
    Z. Chen et al., Acta Mater. 214 (2021) 117004 | doi: 10.1016/j.actamat.2021.117004
  745. "Computational Study on Surface Bonding Based on Nanocone Arrays"
    X. Song et al., Nanomater. 11 (2021) 1369 | doi: 10.3390/nano11061369
  746. "Shear-strain induced structural relaxation of Cu Σ3 [110](112) symmetric tilt grain boundary: The role of foreign atoms and temperature"
    Y. Li et al., Curr. Appl. Phys. 28 (2021) 19-25 | doi: 10.1016/j.cap.2021.04.024
  747. "Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases"
    Z. Xie et al., J. Mater. Res. 36 (2021) 2010-2024 | doi: 10.1557/s43578-021-00237-y
  748. "Nature of creep deformation in nanocrystalline cupronickel alloy: A Molecular Dynamics study"
    Md.H. Rahman et al., Results Mater. 10 (2021) 100191 | doi: 10.1016/j.rinma.2021.100191
  749. "Theoretical analysis of high strength and anti-buckling of three-dimensional carbon honeycombs under shear loading"
    S. Zhang et al., Composites Part B: Engin. 219 (2021) 108967 | doi: 10.1016/j.compositesb.2021.108967
  750. "A novel theoretical model for predicting the optimum number of layers of multiwall carbon nanotube for reinforcing iron and molecular dynamics investigation of the failure mechanism of multi-grained matrix"
    R. Ishraaq et al., Comput. Mater. Science 196 (2021) 110558 | doi: 10.1016/j.commatsci.2021.110558
  751. "Strengthening effects of penetrating twin boundary and phase boundary in polycrystalline diamond"
    B. Yang et al., Diamond Relat. Mater. 117 (2021) 108436 | doi: 10.1016/j.diamond.2021.108436
  752. "Influence of point defects and grain boundaries on plasticity and phase transition in uniaxially-compressed iron"
    N. Amadou et al., Comput. Condens. Matter 27 (2021) e00560 | doi: 10.1016/j.cocom.2021.e00560
  753. "Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations"
    H. Kim et al., J. Mech. Phys. Solids 152 (2021) 104460 | doi: 10.1016/j.jmps.2021.104460
  754. "Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars"
    X. Xu et al., Molecules 26 (2021) 2606 | doi: 10.3390/molecules26092606
  755. "On the migration of {332}⟨110⟩ tilt grain boundary in bcc metals and further nucleation of {112} twin"
    N. Kvashin et al., Comput. Mater. Science 196 (2021) 110509 | doi: 10.1016/j.commatsci.2021.110509
  756. "Site dependence of surface dislocation nucleation in ceramic nanoparticles"
    J. Amodeo et al., npj Comput. Mater. 7 (2021) 60 | doi: 10.1038/s41524-021-00530-8
  757. "Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach"
    T. Keil et al., J. Mater. Research 36 (2021) 2558-2570 | doi: 10.1557/s43578-021-00205-6
  758. "Reinforcement of polymer nanocomposites by α-graphyne nanotubes: A multiscale simulation"
    G. Najafi et al., Comput. Mater. Science 194 (2021) 110431 | doi: 10.1016/j.commatsci.2021.110431
  759. "Deformation and ductile fracture of nanocrystalline gold ultrathin nanoribbon: Width effect"
    J. Liu et al., Fatigue Fract. Engin. Mater. Struct. 44 (2021) 1850-1861 | doi: 10.1111/ffe.13469
  760. "Molecular dynamics simulation of phonon thermal transport in nanotwinned diamond with a new optimized Tersoff potential"
    L. Shi et al., Phys. Chem. Chem. Phys. 23 (2021) 8336-8343 | doi: 10.1039/D1CP00399B
  761. "Atomic scale modeling of the coherent strain field surrounding Ni4Ti3 precipitate and its effects on thermally-induced martensitic transformation in a NiTi alloy"
    Z. Li et al., Acta Mater. 211 (2021) 116883 | doi: 10.1016/j.actamat.2021.116883
  762. "An atomistic simulation on the tensile and compressive deformation mechanisms of nano-polycrystalline Ti"
    H. Zhang et al., Applied Phys. A 127 (2021) 362 | doi: 10.1007/s00339-021-04522-9
  763. "Spin-lattice model for cubic crystals"
    P. Nieves et al., Phys. Rev. B 103 (2021) 094437 | doi: 10.1103/PhysRevB.103.094437
  764. "Repeated Laser Shock-Wave Adhesion Test for Metallic Coatings: Adhesion Durability and Its Mechanism Studied by Molecular Dynamics Simulation"
    K. Kanamori et al., Coatings 11 (2021) 291 | doi: 10.3390/coatings11030291
  765. "Atomistic Simulation on the Mechanical Properties of Diffusion Bonded Zr-Cu Metallic Glasses with Oxidized Interfaces"
    T. Li and G. Zheng, Metall. Mater. Trans. A 52 (2021) 1939-1946 | doi: 10.1007/s11661-021-06204-w
  766. "Evolution of the structure with the composition and the defect arrangement in the gadolinium and samarium doped and co-doped ceria systems: A molecular dynamics study"
    S. Vives et al., Solid State Ionics 364 (2021) 115611 | doi: 10.1016/j.ssi.2021.115611
  767. "Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study"
    P. Fan et al., Applied Surf. Science 552 (2021) 149489 | doi: 10.1016/j.apsusc.2021.149489
  768. "High-throughput computing for screening the potential alloying elements of a 7xxx aluminum alloy for increasing the alloy resistance to stress corrosion cracking"
    Y. Ji et al., Corrosion Science 183 (2021) 109304 | doi: 10.1016/j.corsci.2021.109304
  769. "Molecular dynamics study of UO2 symmetric tilt grain boundaries around [001] axis"
    M. Borde et al., J. Amer. Ceram. Soc. 104 (2021) 2879-2893 | doi: 10.1111/jace.17736
  770. "Simulations of Wear-Induced Microstructural Evolution in Nanocrystalline Aluminum"
    Y. Shi and I. Szlufarska, in Light Metals 2021 (2021) 132-139 | doi: 10.1007/978-3-030-65396-5_20
  771. "Mechanical creep instability of nanocrystalline methane hydrates"
    P. Cao et al., Phys. Chem. Chem. Phys. 23 (2021) 3615-3626 | doi: 10.1039/D0CP05896C
  772. "Computational modelling of cold rolling of ferritic iron containing ε-Cu precipitates"
    J. Syarif and K. Badawy, Mater. Today Comm. 27 (2021) 102253 | doi: 10.1016/j.mtcomm.2021.102253
  773. "The core structure of screw dislocations with [001] Burgers vector in Mg2SiO4 olivine"
    S. Mahendran et al., Comptes Rendus Phys. (2021) | doi: 10.5802/crphys.27
  774. "Enhanced Li-ion transport in divalent metal-doped Li2SnO3"
    Y.A. Zulueta and M.T. Nguyen, Dalton Trans. 50 (2021) 3020-3026 | doi: 10.1039/D0DT03860A
  775. "Mechanistic study of oil adsorption onto PVP-coated magnetic nanoparticles: an integrated experimental and molecular dynamics study to inform remediation"
    L.K. Boateng et al., Environ. Science Nano 8 (2021) 485-492 | doi: 10.1039/D0EN00907E
  776. "Effects of temperature and grain size on the mechanical properties of polycrystalline quartz"
    Z. Ma et al., Comput. Mater. Science 188 (2021) 110138 | doi: 10.1016/j.commatsci.2020.110138
  777. "ClasSOMfier: A neural network for cluster analysis and detection of lattice defects"
    J.F. Troncoso, Comput. Mater. Science 188 (2021) 110167 | doi: 10.1016/j.commatsci.2020.110167
  778. "Development of Wide Field of View Three-Dimensional Field Ion Microscopy and High-Fidelity Reconstruction Algorithms to the Study of Defects in Nuclear Materials"
    B. Klaes et al., Microscopy and Microanalysis 27 (2021) 365-384 | doi: 10.1017/S1431927621000131
  779. "Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC"
    J. Wozny et al., Materials 14 (2021) 1247 | doi: 10.3390/ma14051247
  780. "Orientation-dependent plastic deformation mechanisms and competition with stress-induced phase transformation in microscale NiTi"
    W.S. Choi et al., Acta Mater. 208 (2021) 116731 | doi: 10.1016/j.actamat.2021.116731
  781. "Unlocking the origin of compositional fluctuations in InGaN light emitting diodes"
    T.P. Mishra et al., Phys. Rev. Mater. 5 (2021) 024605 | doi: 10.1103/PhysRevMaterials.5.024605
  782. "Effect of soft and hard inclusions in tensile deformation and damage mechanism of Aluminium: A molecular dynamics study"
    A. Rajput and S.K. Paul, J. Alloys Comp. 869 (2021) 159213 | doi: 10.1016/j.jallcom.2021.159213
  783. "Effect of symmetrical ⟨001⟩ tilt grain boundaries on the indentation induced plastic deformations of diamond"
    G. He et al., Mater. Design 202 (2021) 109549 | doi: 10.1016/j.matdes.2021.109549
  784. "Cyclic Plasticity of CoCrFeMnNi High-Entropy Alloy (HEA): A Molecular Dynamics Simulation"
    X. Du et al., Int. J. Applied Mech. 13 (2021) 2150006 | doi: 10.1142/S175882512150006X
  785. "Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal"
    V. Samaee et al., Nature Commun. 12 (2021) 962 | doi: 10.1038/s41467-021-21296-z
  786. "Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy"
    J. Guénolé et al., Materials & Design 202 (2021) 109572 | doi: 10.1016/j.matdes.2021.109572
  787. "Unprecedented combination of strength and ductility in laser welded NiCoCr medium entropy alloy joints"
    Z. Zhu et al., Mater. Science Engin. A 803 (2021) 140501 | doi: 10.1016/j.msea.2020.140501
  788. "Machining mechanism and deformation behavior of high-entropy alloy under elliptical vibration cutting"
    D.-Q. Doan et al., Intermetallics 131 (2021) 107079 | doi: 10.1016/j.intermet.2020.107079
  789. "Spreading behavior of AgCuTi/Cu at elevated temperatures: A molecular dynamics study"
    Y. Yang et al., J. Molec. Liquids 319 (2021) 114332 | doi: 10.1016/j.molliq.2020.114332
  790. "A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms"
    S. Roy et al., Comput. Mater. Science 190 (2021) 110258 | doi: 10.1016/j.commatsci.2020.110258
  791. "A model to predict image formation in the three-dimensional field ion microscope"
    B. Klaes et al., Comput. Phys. Comm. 260 (2021) 107317 | doi: 10.1016/j.cpc.2020.107317
  792. "Revealing twinning from triple lines in nanocrystalline copper via molecular dynamics simulation and experimental observation"
    S. Liu et al., J. Mater. Res. Tech. 11 (2021) 342-350 | doi: 10.1016/j.jmrt.2021.01.033
  793. "Effect of voids on nanocrystalline gold ultrathin film"
    J. Liu et al., Comput. Mater. Science 189 (2021) 110255 | doi: 10.1016/j.commatsci.2020.110255
  794. "Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process"
    V-T. Pham and T-H. Fang, Mater. Science Semicond. Process. 123 (2021) 105568 | doi: 10.1016/j.mssp.2020.105568
  795. "Mitigating the Hall-Petch breakdown in nanotwinned Cu by amorphous intergranular films"
    J. Xiao and C. Deng, Scripta Mater. 194 (2021) 113682 | doi: 10.1016/j.scriptamat.2020.113682
  796. "Employing molecular dynamics to shed light on the microstructural origins of the Taylor-Quinney coefficient"
    R. Kositski and D. Mordehai, Acta Mater. 205 (2021) 116511 | doi: 10.1016/j.actamat.2020.116511
  797. "Dislocation core energies of the 0° perfect, 60° perfect, 30° partial, and 90° partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis"
    N. Hew et al., Materials Today Commun. 26 (2021) 101949 | doi: 10.1016/j.mtcomm.2020.101949
  798. "Temperature-dependent deformation processes in two-phase TiAl + Ti3Al nano-polycrystalline alloys"
    P. Li et al., Materials & Design 199 (2021) 109422 | doi: 10.1016/j.matdes.2020.109422
  799. "Insight on the stability of polycrystalline natural gas hydrates by molecular dynamics simulations"
    Z. Zhang et al., Fuel 289 (2021) 119946 | doi: 10.1016/j.fuel.2020.119946
  800. "Wrinkle development in graphene sheets with patterned nano-protrusions: A molecular dynamics study"
    J. Varillas and O. Frank, Carbon 173 (2021) 301-310 | doi: 10.1016/j.carbon.2020.11.003
  801. "Theoretical and computational investigation on the radiation-induced point defects in cementite: Picosecond timescale"
    S.M. Zamzamian et al., J. Nuclear Mater. 543 (2021) 152582 | doi: 10.1016/j.jnucmat.2020.152582
  802. "Molecular dynamics and bio-synthesis of phoenix dactylifera mediated Mn3O4 nanoparticles: Electrochemical application"
    J. Sackey et al., J. Alloys Comp. 854 (2021) 156987 | doi: 10.1016/j.jallcom.2020.156987
  803. "Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization"
    T. Pandey et al., Carbon 171 (2021) 551-559 | doi: 10.1016/j.carbon.2020.09.028
  804. "The role of non-equilibrium grain boundary in micro-deformation and failure mechanisms of Bicrystal structural tungsten"
    P. Li et al., Int. J. Refrac. Metals Hard Mater. 94 (2021) 105376 | doi: 10.1016/j.ijrmhm.2020.105376
  805. "ACAT: A GPU-accelerated parallel code for constructing ultralarge Atomic Configurations with Arbitrary Texture"
    J.W. Huang et al., Comput. Mater. Science 186 (2021) 109997 | doi: 10.1016/j.commatsci.2020.109997
  806. "RSM and MD -a roughness predictive model and simulation comparison of monocrystalline optical grade silicon"
    L.N. Abdulkadir et al., Int. J. Adv. Manufac. Tech. 112 (2021) 437-451 | doi: 10.1007/s00170-020-06277-8
  807. "Intrinsic mechanical properties of monolayer nickel ditelluride: An atomistic study"
    Md F. Jamil et al., Comput. Condens. Matter 26 (2021) e00522 | doi: 10.1016/j.cocom.2020.e00522
  808. "Deformation inhomogeneity at the crack tip of polycrystalline copper"
    A. Rajput and S.K. Paul, Mater. Today Comm. 26 (2021) 101781 | doi: 10.1016/j.mtcomm.2020.101781
  809. 2020
  810. "Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields"
    J. Chapman and R. Ramprasad, J. Miner. Metals Mater. Soc. 72 (2020) 4346-4348 | doi: 10.1007/s11837-020-04385-0
  811. "New accurate molecular dynamics potential function to model the phase transformation of cesium lead triiodide perovskite (CsPbI3)"
    S.S.I. Almishal and O. Rashwan, RSC Advances 10 (2020) 44503-44511 | doi: 10.1039/D0RA08434D
  812. "Deformation nanomechanics and dislocation quantification at the atomic scale in nanocrystalline magnesium"
    Md.S. Hasan et al., J. Magnes. Alloys 8 (2020) 1296-1303 | doi: 10.1016/j.jma.2020.08.014
  813. "Learning grain boundary segregation energy spectra in polycrystals"
    M. Wagih et al., Nature Comm. 11 (2020) 6376 | doi: 10.1038/s41467-020-20083-6
  814. "The formation and accumulation of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminum alloy irradiated with Kr-ions at room temperature"
    H. Zhu et al., Acta Mater. 195 (2020) 654-667 | doi: 10.1016/j.actamat.2020.06.009
  815. "Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study"
    A.T. AlMotasem et al., Materials 13 (2020) 5351 | doi: 10.3390/ma13235351
  816. "Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal"
    H. Zhang et al., Metals 10 (2020) 1533 | doi: 10.3390/met10111533
  817. "The wetting characteristics of molten Ag–Cu–Au on Cu substrates: a molecular dynamics study"
    Y. Yang et al., Phys. Chem. Chem. Phys. 22 (2020) 25904-25917 | doi: 10.1039/D0CP03337E
  818. "Molecular Dynamics Study on Tip-Based Nanomachining: A Review"
    Z. Li et al., Nano. Res. Lett. 15 (2020) 201 | doi: 10.1186/s11671-020-03419-5
  819. "True origin of the size effect in cold-welded metallic nanocrystals"
    Y. Cui et al., Int. J. Mech. Sci. 187 (2020) 106102 | doi: 10.1016/j.ijmecsci.2020.106102
  820. "Effect of decomposition of chemically precipitated Al(OH)3 on nano silicon carbide experimental and reaxff molecular dynamic study"
    G. Erdogan, Mater. Today Comm. 25 (2020) 101683 | doi: 10.1016/j.mtcomm.2020.101683
  821. "Effects of grain boundary structures on primary radiation damage and radiation-induced segregation in austenitic stainless steel"
    J. Gao et al., J. Applied Phys. 128 (2020) 105304 | doi: 10.1063/5.0016404
  822. "Nanometric behaviour of monocrystalline silicon when single point diamond turned-a molecular dynamics and response surface methodology analysis"
    L. Abdulkadir et al., Engin. Res. Express 2 (2020) 035038 | doi: 10.1088/2631-8695/abb6dd
  823. "Predictive model for surface accuracy in ultra-high precision single point diamond machining of monocrystalline silicon using RSM and MD"
    L. Abdulkadir et al., Int. J. Comput. Mater. Sci. Surf. Engin. 9 (2020) 105-133 | doi: 10.1504/IJCMSSE.2020.109559
  824. "Nanocrystalline gold with small size: inverse Hall–Petch between mixed regime and super-soft regime"
    J. Liu et al., Philos. Mag. 100 (2020) 2335-2351 | doi: 10.1080/14786435.2020.1765039
  825. "The effect of strain rate on the deformation processes of NC gold with small grain size"
    J. Liu et al., Crystals 10 (2020) 858 | doi: 10.3390/cryst10100858
  826. "Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy"
    F. Zhao et al., Nanomaterials 10 (2020) 1693 | doi: 10.3390/nano10091693
  827. "Wear-induced microstructural evolution of nanocrystalline aluminum and the role of zirconium dopants"
    Y. Shi and I. Szlufarska, Acta Mater. 200 (2020) 432-441 | doi: 10.1016/j.actamat.2020.09.005
  828. "Role of grain boundaries and substrate in plastic deformation of core–shell nanostructures"
    R.R. Santhapuram et al., J. Mater. Science 55 (2020) 16990-16999 | doi: 10.1007/s10853-020-05234-w
  829. "Electron localization governed plasticity in nanotwinned metals beyond the Hall-Petch type limit"
    J. Xiao et al., Mater. Science Engin. A 797 (2020) 140251 | doi: 10.1016/j.msea.2020.140251
  830. "Spreading behavior of AgCuTi/Cu at elevated temperatures: A molecular dynamics study"
    Y. Yang et al., J. Molec. Liquids 319 (2020) 114332 | doi: 10.1016/j.molliq.2020.114332
  831. "Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates"
    K. Kowalczyk-Gajewska et al., Int. J. Engin. Science 157 (2020) | doi: 10.1016/j.ijengsci.2020.103393
  832. "Experimental and Molecular Dynamic Study of Grain Refinement and Dislocation Substructure Evolution in HSLA and IF Steels after Severe Plastic Deformation"
    K. Muszka et al., Metals 20 (2020) 1122 | doi: 10.3390/met10091122
  833. "In situ atomistic observation of grain boundary migration subjected to defect interaction"
    Q. Zhu et al., Acta Mater. 199 (2020) 42-52 | doi: 10.1016/j.actamat.2020.08.021
  834. "Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering"
    N. Amigo, Modell. Simul. Mater. Science Eng. 28 (2020) 065009 | doi: 10.1016/j.actamat.2020.08.021
  835. "Multi-scale numerical simulation of fracture behavior of nickel-aluminum alloy by coupled molecular dynamics and cohesive finite element method (CFEM)"
    J. Ding et al., Theoretical Appl. Fracture Mech. 109 (2020) 102735 | doi: 10.1016/j.tafmec.2020.102735
  836. "Selection and mechanical evaluation of γ/γ boundary in γ-TiAl alloy"
    J. Zhang et al., Intermatellics 126 (2020) 106946 | doi: 10.1016/j.intermet.2020.106946
  837. "Noise filtering in atomistic stress calculations for crystalline materials"
    M. Shi et al., J. Mech. Phys. Solids 144 (2020) 104083 | doi: 10.1016/j.jmps.2020.104083
  838. "Slip of low-angle tilt grain boundary (110) in FCC metals at perpendicular shear"
    E.V. Fomin and A.E. Mayer, Int. J. Plast. (2020) | doi: 10.1016/j.ijplas.2020.102843
  839. "Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation"
    Md.H. Rahman et al., RSC Advances 52 (2020) 31318 | doi: 10.1039/D0RA06085B
  840. "Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions"
    M. Wagih and C.A. Schuh, Acta Mater. 199 (2020) 63-72 | doi: 10.1016/j.actamat.2020.08.022
  841. "Phase Transition in Iron Thin Films Containing Coherent Twin Boundaries: A Molecular Dynamics Approach"
    B. Wang et al., Materials 135 (2020) 3631 | doi: 10.3390/ma13163631
  842. "Dynamics of edge dislocation in Cu–Ni solid solution alloys at atomic scale"
    I.A. Bryukhanov, Int. J. Plast. 135 (2020) 102834 | doi: 10.1016/j.ijplas.2020.102834
  843. "Ferroelasticity in MgSiO3 bridgmanite: Assessing the intrinsic structure and motion of (110) twin walls with atomic-scale simulations"
    P. Hirel et al., Scripta Mater. 188 (2020) 102-106 | doi: 10.1016/j.scriptamat.2020.07.016
  844. "Influence of rolling temperature on the structural evolution and residual stress generation of nanocrystalline Nickel during nano-rolling process"
    K.V. Reddy and S. Pal, Comput. Mater. Science 184 (2020) 209935| doi: 10.1016/j.commatsci.2020.109935
  845. "Atomistic simulations of precipitation hardening mechanisms in Mg-Al alloys"
    A. Moitra, J. Phys.: Conf. Series 1579 (2020) 012012 | doi: 10.1088/1742-6596/1579/1/012012
  846. "On the real-time atomistic deformation of nano twinned CrCoFeNi high entropy alloy"
    S. Yan et al., Nanotechnology 31 (2020) 385705 | doi: 10.1088/1361-6528/ab99ef
  847. "Effect of particle surface corrugation on colloidal interactions"
    T. Kämäräinen et al., J. Colloid Int. Science 579 (2020) 794-804 | doi: 10.1016/j.jcis.2020.06.082
  848. "Molecular Dynamics as a Means to Investigate Grain Size and Strain Rate Effect on Plastic Deformation of 316 L Nanocrystalline Stainless-Steel"
    A. Husain et al., Materials 13 (2020) 3223 | doi: 10.3390/ma13143223
  849. "Interaction of edge dislocation with copper atoms in an aluminum crystal"
    E.V. Fomin and V.S. Krasnikov, J. Phys: Conf. Series 1556 (2020) 012050 | doi: 10.1088/1742-6596/1556/1/012050
  850. "Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries"
    Y. Jiang et al., Metals 10 (2020) 953 | doi: 10.3390/met10070953
  851. "Grain-size effect on plastic flow stress of nanolaminated polycrystalline aluminum/graphene composites"
    X. Zhou et al., Mech. Mater. 148 (2020) 103530 | doi: 10.1016/j.mechmat.2020.103530
  852. "Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface"
    J. Claverie et al., Cement Concrete Res. 136 (2020) 106162 | doi: 10.1016/j.cemconres.2020.106162
  853. "Phonon traces in glassy vibrations"
    N.S. Shcheblanov et al., Phys. Rev. B 102 (2020) 024202 | doi: 10.1103/PhysRevB.102.024202
  854. "Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation"
    S. Subedi et al., Mol. Simul. 46 (2020) 898-904 | doi: 10.1080/08927022.2020.1788217
  855. "Fracture of void-embedded high-entropy-alloy films: A comprehensive atomistic study"
    Y. Cui et al., Materialia 12 (2020) 100790 | doi: 10.1016/j.mtla.2020.100790
  856. "The formation and accumulation of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminum alloy irradiated with Kr-ions at room temperature"
    H. Zhu et al., Acta Mater. 195 (2020) 654-667 | doi: 10.1016/j.actamat.2020.06.009
  857. "Effects of grain size and indentation sensitivity on deformation mechanism of nanocrystalline tantalum"
    A.-S. Tran and T.-H. Fang, Int. J. Refract. Met. H. 92 (2020) 105304 | doi: 10.1016/j.ijrmhm.2020.105304
  858. "Vibrational and magnetic signatures of extended defects in Fe"
    R. Meyer et al., Eur. Phys. J. B 93 (2020) 116 | doi: 10.1140/epjb/e2020-10111-9
  859. "Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations"
    A. Husain et al., Materials 13 (2020) 2803 | doi: 10.3390/ma13122803
  860. "Effects of grain and twin boundary on friction and contact characteristics of CuZrAl nanocrystallines"
    D.-Q. Doan et al., Applied Surf. Science 524 (2020) 146458 | doi: 10.1016/j.apsusc.2020.146458
  861. "Influences of grain size and temperature on tribological characteristics of CuAlNi alloys under nanoindentation and nanoscratch"
    D.-Q. Doan et al., Int. J. Mech. Sciences 185 (2020) 105865 | doi: 10.1016/j.ijmecsci.2020.105865
  862. "Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy"
    X.-G. Li et al., Nature Comput. Mater. 6 (2020) 70 | doi: 10.1038/s41524-020-0339-0
  863. "Analysis of dislocation barriers formation and destruction in copper"
    R.P. Davlyatshin and P.S. Volegov, AIP Conf. Proc. 2216 (2020) 040003 | doi: 10.1063/5.0003396
  864. "Thermodynamics and Structural Properties of Ti3SiC2 in Liquid Lead Coolant"
    A. Arkundato et al., J. Phys.: Conf. Series 1493 (2020) 012026 | doi: 10.1088/1742-6596/1493/1/012026
  865. "High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates"
    W.Y. Wang et al., J. Mater. Science Tech. 53 (2020) 192-199 | doi: 10.1016/j.jmst.2020.04.024
  866. "Deformation mechanisms of the subgranular cellular structures in selective laser melted 316L stainless steel"
    S. Kurian and R. Mirzaeifar, Mech. Mater. 148 (2020) 103478 | doi: 10.1016/j.mechmat.2020.103478
  867. "Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)100-xNix alloys"
    J. Kottke et al., Acta Mater. 194 (2020) 236-248 | doi: 10.1016/j.actamat.2020.05.037
  868. "Nanocrystalline gold with small size: inverse Hall-Petch between mixed regime and super-soft regime"
    J. Liu et al., Philos. Mag. 100 (2020) 2335-2351 | doi: 10.1080/14786435.2020.1765039
  869. "Atomistic simulations of the interaction of basal dislocations with MgZn2 precipitates in Mg alloys"
    G. Esteban-Manzanares et al., Mater. Science Eng.: A 788 (2020) 139555 | doi: 10.1016/j.msea.2020.139555
  870. "Molecular Dynamics Simulation of Nanostructured Materials, An understanding of Mechanical Behaviour"
    S. Pal and B.C. Ray (2020) Boca Raton: CRC Press | ISBN: 9780429019845 | doi: 10.1201/9780429019845
  871. "Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys"
    F. Gao et al., J. Mol. Model. 26 (2020) 103 | doi: 10.1007/s00894-020-04361-0
  872. "Continuous strengthening in nanotwinned high-entropy alloys enabled by martensite transformation"
    J. Xiao and C. Deng, Phys. Rev. Materials 4 (2020) 043602 | doi: 10.1103/PhysRevMaterials.4.043602
  873. "Optimization and validation of a deep learning CuZr atomistic potential: Robust applications for crystalline and amorphous phases with near-DFT accuracy"
    C.M. Andolina et al., J. Chem. Phys. 152 (2020) 154701 | doi: 10.1063/5.0005347
  874. "Tension-Compression asymmetry of single-crystalline and nanocrystalline NiTi shape memory alloy: An atomic scale study"
    X. Chen et al., Mechanics Mater. 145 (2020) 103402 | doi: 10.1016/j.mechmat.2020.103402
  875. "Molecular dynamics simulation on the effect of dislocation structures on the retention and distribution of helium ions implanted into silicon"
    L. Ji et al., Nanotech. Prec. Engin. (2020) | doi: 10.1016/j.npe.2020.03.003
  876. "Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions"
    M. Dupraz et al., Acta Mater. 174 (2020) 16-28 | doi: 10.1016/j.actamat.2019.05.025
  877. "On the slip and twinning mechanisms on first order pyramidal plane of magnesium: Molecular dynamics simulations and first principal studies"
    R. Namakian et al., Mater. & Design 191 (2020) 108648 | doi: 10.1016/j.matdes.2020.108648
  878. "Elevated Temperature Compression Behavior of Al-Cu50Zr50 Nano-laminates"
    P. Gupta et al., Trans. Ind. Inst. Mater. 73 (2020) 1579-1585 | doi: 10.1007/s12666-020-01933-9
  879. "Effects of temperature and grain size on deformation of polycrystalline copper–graphene nanolayered composites"
    Y. Ma et al., Phys. Chem. Chem. Phys. 22 (2020) 4741-4748 | doi: 10.1039/C9CP06830A
  880. "Structural evaluation and deformation features of polycrystalline BCC Fe with carbides during creep process"
    K. Wang et al., J. Mater. Res. Tech. 9 (2020) 2969-2982 | doi: 10.1016/j.jmrt.2020.01.047
  881. "The effect of solute cloud formation on the second order pyramidal to basal transition of ⟨c+a⟩ edge dislocations in Mg-Y solid solutions"
    D. Utt et al., Scripta Mater. 182 (2020) 53-56 | doi: 10.1016/j.scriptamat.2020.02.033
  882. "Understanding the atomistic deformation mechanisms of polycrystalline γ-TiAl under nanoindentation: Effect of lamellar structure"
    W. Li et al., J. Alloys Comp. 828 (2020) 154443 | doi: 10.1016/j.jallcom.2020.154443
  883. "Elucidating the Effect of Planar Graphitic Layers and Cylindrical Pores on the Storage and Diffusion of Li, Na, and K in Carbon Materials"
    E. Olsson et al., Adv. Func. Mater. (2020) 1908209 | doi: 10.1002/adfm.201908209
  884. "Biological verification of the long-range effect for silicon light irradiation for planaria"
    A.V. Stepanov et al., IOP Conf. Series: Earth and Environmental Science 433 (2020) 012009 | doi: 10.1088/1755-1315/433/1/012009
  885. "Interface dominated deformation mechanisms in two-phase fcc/B2 nanostructures: Nishiyama-Wasserman vs. Kurdjumov-Sachs interfaces"
    D. Choudhuri and A. CampBell, Comput. Mater. Science 177 (2020) 109577 | doi: 10.1016/j.commatsci.2020.109577
  886. "Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement"
    S. Pal et al., Mater. Chem. Phys. 243 (2020) 122593 | doi: 10.1016/j.matchemphys.2019.122593
  887. "Zr segregation in Ni-Zr alloy: implication on deformation mechanism during shear loading and bending creep"
    S. Pal et al., J. Mater. Science 55 (2020) 6172-6186 | doi: 10.1007/s10853-020-04411-1
  888. "3D Graphene as an Unconventional Support Material for Ionic Liquid Membranes: Computational Insights into Gas Separations"
    F. Rahmani et al., Ind. Eng. Chem. Res. 59 (2020) 2203-2210 | doi: 10.1021/acs.iecr.9b05475
  889. "Prediction of the shear strength of aluminum with θ phase inclusions based on precipitate statistics, dislocation and molecular dynamics"
    V.S. Krasnikov et al., Int. J. Plast. 128 (2020) 102672 | doi: 10.1016/j.ijplas.2020.102672
  890. "Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism"
    B. Wang et al., Int. J. Plast. 125 (2020) 374-394 | doi: 10.1016/j.ijplas.2019.10.009
  891. "Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe"
    D. Utt et al., Acta Mater. 186 (2020) 11-19 | doi: 10.1016/j.actamat.2019.12.031
  892. "Molecular dynamics study of temperature and heating rate-dependent sintering of titanium nanoparticles and its influence on the sequent tension tests of the formed particle-chain products"
    J. Jeon et al., J. Nanopart. Res. 22 (2020) 26 | doi: 10.1007/s11051-019-4747-3
  893. "Hall-Petch and inverse Hall-Petch relations in high-entropy CoNiFeAlxCu1-x alloys"
    S. Chen et al., Mater. Science Eng. A 773 (2020) 138873 | doi: 10.1016/j.msea.2019.138873
  894. "Symmetric tilt grain boundary evolution during the growth of copper thin films: Molecular dynamics simulation"
    X. Zhu et al., Physica B: Condens. Matt. 578 (2020) 411838 | doi: 10.1016/j.physb.2019.411838
  895. "Investigation on the micro-mechanism of martensitic transformation in nano-polycrystalline NiTi shape memory alloys using molecular dynamics simulations"
    Y. Li et al., J. Alloys Comp. 821 (2020) 153509 | doi: 10.1016/j.jallcom.2019.153509
  896. "First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium"
    C. Fang et al., Materials 13 (2020) 116 | doi: 10.3390/ma13010116
  897. "Atomistic simulations of Helium, Hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten"
    N. Mathew et al., Nuclear Fusion 60 (2020) 026013 | doi: 10.1088/1741-4326/ab6061
  898. "Influence of the stress state on the cross-slip free energy barrier in Al: An atomistic investigation"
    G. Esteban-Manzanares et al., Acta Mater. 184 (2020) 109-119 | doi: 10.1016/j.actamat.2019.10.055
  899. "Molecular Dynamics Study of Tilt Grain Boundary Evolution during the Growth of Beryllium Thin Films"
    X. Zhu and X. Cheng, J. Crystal Growth 531 (2020) 125366 | doi: 10.1016/j.jcrysgro.2019.125366
  900. "Data on A parametric temperature dependent potential for β-PbF2: A numerical investigation by molecular dynamics"
    J.D. López et al., Data in Brief 28 (2020) 104865 | doi: 10.1016/j.dib.2019.104865
  901. "Probing the indentation induced nanoscale damage of rhenium"
    H. Liu et al., Materials & Design 186 (2020) 108362 | doi: 10.1016/j.matdes.2019.108362
  902. "Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations"
    A. Rida et al., Comput. Mater. Science 172 (2020) 109294 | doi: 10.1016/j.commatsci.2019.109294
  903. "A 3D phase field dislocation dynamics model for body-centered cubic crystals"
    X. Peng et al., Comput. Mater. Science 171 (2020) 109217 | doi: 10.1016/j.commatsci.2019.109217
  904. "Plastic deformation mechanisms of tension-compression asymmetry of nano-polycrystalline TiAl: Twin boundary spacing and temperature effect"
    Y. Tian et al., Comput. Mater. Science 171 (2020) 109218 | doi: 10.1016/j.commatsci.2019.109218
  905. "AADIS: An atomistic analyzer for dislocation character and distribution"
    B.N. Yao and R.F. Zhang, Comput. Phys. Comm. 247 (2020) 106857 | doi: 10.1016/j.cpc.2019.07.020
  906. "Interaction of dislocation with GP zones or θ″ phase precipitates in aluminum: atomistic simulations and dislocation dynamics"
    V.S. Krasnikov et al., Int. J. Plast. 125 (2020) 169-190 | doi: 10.1016/j.ijplas.2019.09.008
  907. "Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs interfaces: Relation between interfacial structure and plasticity"
    D. Choudhuri et al., Int. J. Plast. 125 (2020) 191-209 | doi: 10.1016/j.ijplas.2019.09.014
  908. 2019
  909. "Molecular dynamics simulations of point/line defect structures and oxygen diffusion mechanism in yttrium-doped barium zirconate"
    X. Li et al., Scientia Sinica Chemica 49 (2019) 1104-1113 | doi: 10.1360/SSC-2019-0044
  910. "Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy"
    S.K. Pinky, PhD Thesis, Missouri State University (USA) | Link
  911. "Enhanced co-deformation of a heterogeneous nanolayered Cu/Ni composite"
    Y. Wang et al., J. Appl. Phys. 126 (2019) 215111 | doi: 10.1063/1.5121625
  912. "Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu-Ta Alloy"
    W. Li et al., Materials 12 (2019) 3913 | doi: 10.3390/ma12233913
  913. "Effect of helium on tensile properties of tungsten Σ3{112} symmetrical grain boundary studied by molecular dynamics"
    F.-B. Li et al., Transactions of Materials and Heat Treatment 40 (2019) 96-104 | doi: 10.13289/j.issn.1009-6264.2019-0099
  914. "Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels Effect of Mechanical Deformation"
    B. Malki et al., J. Electrochem. Soc. 166 (2019) C564-C570 | doi: 10.1149/2.0921915jes
  915. "Effect of different tensile loading modes on deformation behavior of nanocrystalline copper: atomistic simulations"
    A. Rajput and S.K. Paul, Results in Materials 4 (2019) 100042 | doi: 10.1016/j.rinma.2019.100042
  916. "Influence of Vibrational Loading on Deformation Behavior of Metallic Glass: A Molecular Dynamics Study"
    P. Gong and L. Deng, Metals 9 (2019) 1197 | doi: 10.3390/met9111197
  917. "Analysis of diamond nanomachining of contact lens polymers using molecular dynamics"
    M.M. Liman et al., Int. J. Adv. Man. Tech. (2019) | doi: 10.1007/s00170-019-04536-x
  918. "Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics"
    F.-B. Li et al., Chin. Phys. B 28 (2019) | doi: 10.1088/1674-1056/28/8/085203
  919. "Intensification of shock damage through heterogeneous phase transition and dislocation loop formation due to presence of pre-existing line defects in single crystal Cu"
    K. Vijay Reddy et al., J. Appl. Phys. 126 (2019) 174302 | doi: 10.1063/1.5121841
  920. "Cyclic Plastic Deformation Response of Nanocrystalline BCC Iron"
    A. Rajput and S.K. Paul, Metals Mater. Int. (2019) | doi: 10.1007/s12540-019-00475-0
  921. "Impact of Grains on Thermal Transport of Polycrystalline Graphene Nanoribbon"
    S. Mahmood et al., 2019 IEEE International WIE Conference on Electrical and Computer Engineering (WIECON-ECE) (2019) 1-4 | doi: 10.1109/WIECON-ECE48653.2019.9019966
  922. "Molecular dynamics study in the Ce0.9M0.1O1.95 (M=Gd, Sm) doped and co-doped CeO2 systems: Structure and oxygen diffusion"
    S. Vives et al., Ceram. Int. 45 (2019) 21625-21634 | doi: 10.1016/j.ceramint.2019.07.158
  923. "Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction"
    A. Rajput and S.K. Paul, J. Mol. Model. (2019) | doi: 10.1007/s00894-019-4203-4
  924. "Spectrum of grain boundary segregation energies in a polycrystal"
    M. Wagih and C.A. Schuh, Acta Mater. 181 (2019) 228-237 | doi: 10.1016/j.actamat.2019.09.034
  925. "Molecular dynamics simulation of structural changes in single crystalline silicon nitride nanomembrane"
    A.K. Shargh and N. Abdolrahim, Ceram. Int. 45 (2019) 23070-23077 | doi: 10.1016/j.ceramint.2019.07.355
  926. "Fast Oxygen Transport in Bottle-like Channels for Y-doped BaZrO3: A Reactive Molecular Dynamics Investigation"
    X. Li et al., J. Phys Chem. C 123 (2019) 25611-25617 | doi: 10.1021/acs.jpcc.9b07885
  927. "Atomistic Study of the Role of Defects on α → ε Phase Transformations in Iron under Hydrostatic Compression"
    H.-T. Luu et al., Metals 9 (2019) 10 | doi: 10.3390/met9101040
  928. "Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films"
    A.H. Neelav et al., J. Appl. Phys. 126 (2019) 125101 | doi: 10.1063/1.5119150
  929. "Plasticity without dislocations in a polycrystalline intermetallic"
    H. Luo et al., Nature Comm. 10 (2019) 3587 | doi: 10.1038/s41467-019-11505-1
  930. "Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire"
    A.M. Munshi et al., Mater. Res. Express 6 (2019) 105083 | doi: 10.1088/2053-1591/ab3ba1
  931. "Molecular dynamics simulations of shock loading of nearly fully dense granular Ni-Al composites "
    Y. Xiong et al., Phys. Chem. Chem. Phys. 21 (2019) 20252-20261 | doi: 10.1039/C9CP02920F
  932. "Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics"
    F.-B. Li et al., Chinese Phys. B 28 (2019) 085203 | doi: 10.1088/1674-1056/28/8/085203
  933. "Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates"
    K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science 144 (2019) 103134 | doi: 10.1016/j.ijengsci.2019.103134
  934. "Study on Diamond Cutting of Ion Implanted Tungsten Carbide With and Without Ultrasonic Vibration"
    J. Wang et al., Nanofact. Metrology 2 (2019) 177-185 | doi: 10.1007/s41871-019-00042-6
  935. "Shift of Creep Mechanism in Nanocrystalline NiAl Alloy"
    Z. Sun et al., Materials 12 (2019) 2508 | doi: 10.3390/ma12162508
  936. "Strong strain hardening in ultrafast melt-quenched nanocrystalline Cu: The role of fivefold twins"
    A.H. Zahiri et al., J. Appl. Phys. 126 (2019) 075103 | doi: 10.1063/1.5110287
  937. "Strengthening of Al-Cu alloys by Guinier-Preston zones: Predictions from atomistic simulations"
    G. Esteban-Manzanares et al., J. Mechanics Phys. Solids 132 (2019) 103675 | doi: 10.1016/j.jmps.2019.07.018
  938. "Nanocontacts and Gaussian Filters: Insights into the Idea of Filtering Contact Stress Fields for Removing the Effects of Surface Roughness at the Atomic Scale"
    S. Solhjoo et al., Tribology Lett. 67 (2019) 94 | doi: 10.1007/s11249-019-1209-0
  939. "Resilient Pathways to Atomic Attachment of Quantum Dot Dimers and Artificial Solids from Faceted CdSe Quantum Dot Building Blocks"
    J.C. Ondry et al., ACS Nano 13 (2019) 12322-12344 | doi: 10.1021/acsnano.9b03052
  940. "Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation"
    G. Esteban-Manzanares et al., Mod. Simul. Mater. Science Eng. 27 (2019) 075003 | doi: 10.1088/1361-651X/ab2de0
  941. "Phonon-Grain-Boundary-Interaction-Mediated Thermal Transport in Two-Dimensional Polycrystalline MoS2"
    C. Lin et al., ACS Appl. Mater. Interfaces 11 (2019) 25547 | doi: 10.1021/acsami.9b06196
  942. "Towards Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes"
    J.A. Dawson et al., Chem. Mater. 31 (2019) 5296 | doi: 10.1021/acs.chemmater.9b01794
  943. "Molecular Dynamics Investigation of Dislocation Slip in Pure Metals and Alloys"
    A.E. Mayer and V.S. Krasnikov, Proceedings of the Second International Conference on Theoretical, Applied and Experimental Mechanics (2019) 59-64 | doi: 10.1007/978-3-030-21894-2_12
  944. "Ab Initio Aided Strain Gradient Elasticity Theory in Prediction of Nanocomponent Fracture"
    M. Kotoul et al., Mechanics Mater. 136 (2019) 103074 | doi: 10.1016/j.mechmat.2019.103074
  945. "Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions"
    M. Dupraz et al., Acta Mater. 174 (2019) 16-28 | doi: 10.1016/j.actamat.2019.05.025
  946. "Molecular dynamic study on the deformation mechanism based on strain rate, solute atomic concentration and temperature in dual-phase equiaxial nanocrystalline AgCu alloy"
    M. Pu et al., J. Alloys Comp. 795 (2019) 241-253 | doi: 10.1016/j.jallcom.2019.04.304
  947. "Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the α-Fe containing carbon in solution"
    S.M. Zamzamian et al., Comput. Mater. Science 166 (2019) 82-95 | doi: 10.1016/j.commatsci.2019.04.049
  948. "Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations"
    A. Rajput et al., J. Molec. Model. 25 (2019) 153 | doi: 10.1007/s00894-019-4041-4
  949. "Molecular Dynamics Modeling of Mechanical Properties of Nanocrystalline SiC"
    A.N. Kuryliuk et al., J. Nano Elec. Phys. 11 (2019) 02001 | doi: 10.21272/jnep.11(2).02001
  950. "Deformation behavior of Cu nanowire with axial stacking fault"
    J. Veerababu et al., Mater. Res. Express 6 (2019) 075056 | doi: 10.1088/2053-1591/ab17c1
  951. "Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy"
    J. Hou et al., Materials 12 (2019) 1010 | doi: 10.3390/ma12071010
  952. "Heat-to-mechanical energy conversion in graphene: Manifestation of Umklapp enhancement with strain"
    D. Shiri and A. Isacsson, J. Appl. Phys. 125 (2019) 125101 | doi: 10.1063/1.5081902
  953. "Diamond tool wear mode, path and tip temperature distribution considering effect of varying rake angle and duncut/Redge ratio"
    L.N. Abdulkadir and K. Abou-El-Hossein, Surf. Topogr.: Metrol. Prop. 7 (2019) 025011 | doi: 10.1088/2051-672X/ab0fb7
  954. "Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression"
    A.M. Goryaeva et al., Phys. Rev. Mater. 3 (2019) 033606 | doi: 10.1103/PhysRevMaterials.3.033606
  955. "Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study"
    Q. Li et al., Nanotechnology 30 (2019) 275702 | doi: 10.1088/1361-6528/ab0cce
  956. "Mechanism of hardening and damage initiation in oxygen embrittlement of body-centred-cubic niobium"
    P.-J. Yang et al., Acta Mater. 168 (2019) 331-342 | doi: 10.1016/j.actamat.2019.02.030
  957. "Nanopores in nanocrystalline gold"
    J. Liu et al., Materialia 5 (2019) 100195 | doi: 10.1016/j.mtla.2018.100195
  958. "Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond"
    G. He et al., Applied Surf. Science 480 (2019) 349-360 | doi: 10.1016/j.apsusc.2019.02.229
  959. "Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO2"
    L. Sun and B. Yildiz, Phys. Rev. Mater. 3 (2019) 025801 | doi: 10.1103/PhysRevMaterials.3.025801
  960. "Dislocation dynamics in aluminum containing θ’ phase: Atomistic simulation and continuum modeling"
    V.S. Krasnikov and A.E. Mayer, Int. J. Plast. (2019) | doi: 10.1016/j.ijplas.2019.02.010
  961. "Deformation behavior of core-shell nanowire structures with coherent and semi-coherent interfaces"
    H. Ke and I. Mastorakos, J. Mater. Res. 34 (2019) 1093-1102 | doi: 10.1557/jmr.2018.491
  962. "First-principles study on solute-basal dislocation interaction in Mg alloys"
    C. Fang et al., J. Alloys Comp. 785 (2019) 911-917 | doi: 10.1016/j.jallcom.2019.01.262
  963. "A general method to construct dislocations in atomistic simulations"
    J.-Y. Zhang and W.-Z. Zhang, Modelling Simul. Mater. Science Engin. 27 (2019) 035008 | doi: 10.1088/1361-651X/ab021a
  964. "Dislocations Help Initiate the α-γ Phase Transformation in Iron - An Atomistic Study"
    J. Meiser and H.M.Urbassek, Metals 9 (2019) 90 | doi: 10.3390/met9010090
  965. "Melting of nanocrystalline gold"
    J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
  966. "Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser"
    Y. Gan and Z. Sun, Applied Optics 58 (2019) 213-218 | doi: 10.1364/AO.58.000213
  967. "Molecular adsorption and surface formation reactions of HCl, H2 and chlorosilanes on Si(100)-c(4×2) with applications for high purity silicon production"
    S. Yadav and C.V. Singh, Applied Surf. Science 475 (2019) 124-134 | doi: 10.1016/j.apsusc.2018.12.253
  968. "Tensile behavior of γ/α2 interface system in lamellar TiAl alloy via molecular dynamics"
    W. Li et al., Comput. Mater. Science 159 (2019) 397-402 | doi: 10.1016/j.commatsci.2018.12.043
  969. "Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds"
    D. Choudhuri et al., Acta Mater. 165 (2019) 420-430 | doi: 10.1016/j.actamat.2018.12.010
  970. "Observed edge radius behavior during MD nanomachining of silicon at a high uncut chip thickness"
    L.N. Abdulkadir and K.Abou-El-Hossein, Int. J. Adv. Man. Tech. 101 (2019) 1741-1757 | doi: 10.1007/s00170-018-3001-y
  971. "Micro-mechanism of the effect of grain size and temperature on the mechanical properties of polycrystalline TiAl"
    J. Ding et al., Comput. Mater. Science 158 (2019) 76-87 | doi: 10.1016/j.commatsci.2018.10.019
  972. "Atomistic investigation of hydrogen embrittlement effect for symmetric and asymmetric grain boundary structures of bcc Fe"
    L. Fu and H. Fang, Comput. Mater. Science 158 (2019) 58-64 | doi: 10.1016/j.commatsci.2018.09.038
  973. "Diffusion mechanism of tools and simulation in nanoscale cutting the Ni-Fe-Cr series of Nickel-based superalloy"
    Z. Hao et al., Int. J. Mech. Sciences 150 (2019) 625-636 | doi: 10.1016/j.ijmecsci.2018.10.058
  974. "In-plane compressive behavior of graphene-coated aluminum nano-honeycombs"
    Y. Zhou et al., Comput. Mater. Science 156 (2019) 396-403 | doi: 10.1016/j.commatsci.2018.10.011
  975. "An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys"
    G. Esteban-Manzanares et al., Acta Mater. 162 (2019) 189-201 | doi: 10.1016/j.actamat.2018.09.052
  976. "Best practices for foundations in molecular simulations"
    E. Braum et al., Living J. Comp. Mol. Sci. 1 (2019) 5957 | doi: 10.33011/livecoms.1.1.5957
  977. "Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa"
    P. Hirel et al., Phys. Chem. Miner. 46 (2019) 37-49 | doi: 10.1007/s00269-018-0985-7
  978. 2018
  979. "Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations"
    A. Rida, PhD Thesis, Univ. Troyes (France)
  980. "Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films"
    A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) | https://mspace.lib.umanitoba.ca/handle/1993/33601
  981. "Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery"
    X. Fan et al., Science Advances 4 (2018) eaau9245 | doi: 10.1126/sciadv.aau9245
  982. "An atomistic study on the role of grain boundary segregated carbon and nitrogen on the tensile properties of nanocrystalline ferrite"
    A.T. AlMotasem, Int. J. Curr. Adv. Res. 7 (2018) 16051-16057 | doi: 10.24327/ijcar.2018160572947
  983. "Synthesis, Mass Spectrometry and Atomic Structural Analysis of Au~2000(SR)~290 Nanoparticles"
    S. Vergara et al., J. Phys. Chem. C 122 (2018) 26733-26738 | doi: 10.1016/j.commatsci.2018.10.011
  984. "Modeling Amorphous Microporous Polymers for CO2 Capture and Separations"
    G. Kupgan et al., Chem. Rev. 118 (2018) 5488-5538 | doi: 10.1021/acs.chemrev.7b00691
  985. "Investigation of Si/3C-SiC interface properties using classical molecular dynamics"
    A. Samanta and I. Grinberg, J. Applied Phys. 124 (2018) 175110 | doi: 10.1063/1.5042203
  986. "Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu–graphene nanolayered composites under shear loading"
    S. Zhang et al., Phys. Chem. Chem. Phys. 20 (2018) 23694-23701 | doi: 10.1039/C8CP04481C
  987. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  988. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
  989. "Grain Boundary Plays the Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study"
    K. Lu et al., J. Phys. Chem. C 122 (2018) 23191-23199 | doi: 10.1021/acs.jpcc.8b07650
  990. "Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study"
    K.V. Reddy and S. Pal, J. Mol. Model. 24 (2018) 277 | doi: 10.1007/s00894-018-3813-6
  991. "Ag-Se phase diagram calculation associating molecular dynamics simulation"
    V.B. Rajkumar and S. Chen, Calphad 63 (2018) 51-60 | doi: 10.1016/j.calphad.2018.08.004
  992. "First Principles Investigation of HCl, H2, and Chlorosilane Adsorption on Cu3Si Surfaces with Applications for Polysilicon Production"
    S. Yadav and C.V. Singh, J. Phys. Chem. C 122 (2018) 20252-20260 | doi: 10.1021/acs.jpcc.8b04460
  993. "A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys"
    P. Parajuli et al., Phys. Status Sol. A 215 (2018) 1800240 | doi: 10.1002/pssa.201800240
  994. "Generalized Continua Concepts in Coarse-Graining Atomistic Simulations"
    S. Xu et al., Book Chapter in Generalized Models and Non-classical Approaches in Complex Materials 2 (2018) 237-260 | Link to the Chapter
  995. "Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation"
    B. Wang et al., Comput. Mater. Science 152 (2018) 85-92 | doi: 10.1016/j.commatsci.2018.05.033
  996. "Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation"
    F. Rahmani et al., J. Nanopart. Res. 20 (2018) 133 | doi: 10.1007/s11051-018-4237-z
  997. "Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper"
    K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science 129 (2018) 47-62 | doi: 10.1016/j.ijengsci.2018.04.004
  998. "Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment"
    S. Shityakov et al., Nano 13 (2018) 1850026 | doi: 10.1142/S1793292018500261
  999. "Effect of twist boundary angle on deformation behavior of ⟨100⟩ FCC copper nanowires"
    S.K. Paul, Comput. Mater. Science 150 (2018) 24-32 | doi: 10.1016/j.commatsci.2018.03.059
  1000. "Nature of creep deformation in nanocrystalline Tungsten"
    S. Saha and M. Motalab, Comput. Mater. Science 149 (2018) 360-372 | doi: 10.1016/j.commatsci.2018.03.040
  1001. "Molecular dynamics simulations of structural and melting properties of Li2SiO3"
    S. Ma et al., Ceram. Int. 44 (2018) 3381-3387 | doi: 10.1016/j.ceramint.2017.11.128
  1002. "Influence of local stresses on motion of edge dislocation in aluminum"
    V.S. Krasnikov and A.E. Mayer, Int. J. Plast. 101 (2018) 170-187 | doi: 10.1016/j.ijplas.2017.11.002
  1003. "AACSD: An atomistic analyzer for crystal structure and defects"
    Z.R. Liu and R.F. Zhang, Comput. Phys. Comm. 222 (2018) 229-239 | doi: 10.1016/j.cpc.2017.07.026
  1004. 2017
  1005. "Stability and kinetics of helium interstitials in boron carbide from first principles"
    A. Schneider et al., J. Nuc. Mater. 496 (2017) 157-162 | doi: 10.1016/j.jnucmat.2017.09.020
  1006. "Screw dislocation mediated solution strengthening of substitutional α-Ti alloys - First principles investigation"
    P. Kwasniak and H. Garbacz, Acta Mater. 141 (2017) 405-418 | doi: 10.1016/j.actamat.2017.09.028
  1007. "Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics"
    A.T. AlMotasem et al., Tribol. Lett. 65 (2017) 101 | doi: 10.1007/s11249-017-0876-y
  1008. "Study of the effects of grain size on the mechanical properties of nanocrystalline copper using molecular dynamics simulation with initial realistic samples"
    A. Rida et al., Philos. Mag. 97 (2017) 2387-2405 | doi: 10.1080/14786435.2017.1334136
  1009. "Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3 - Screw and edge [001] dislocations"
    A. Goryaeva et al., Phys. Chem. Minerals 44 (2017) 521-533 | doi: 10.1007/s00269-017-0879-0
  1010. "Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential"
    S. Mahendran et al., Modelling Simul. Mater. Sci. Eng. 25 (2017) 054002 | doi: 10.1088/1361-651X/aa6efa
  1011. "Investigation on mechanical properties of polycrystalline W nanowire"
    S. Saha et al., Comput. Mater. Science 136 (2017) 52-59 | doi: 10.1016/j.commatsci.2017.04.025
  1012. "Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations"
    P. Dungriyal et al., Procedia Eng. 173 (2017) 1975-1982 | doi: 10.1016/j.proeng.2017.02.458
  1013. "Mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus"
    P. Cao et al., Nanotechnology 28 (2017) 045702 | doi: 10.1088/1361-6528/28/4/045702
  1014. 2016
  1015. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
    M.D. Skarlinski, PhD Thesis, University of Rochester (2016) | http://hdl.handle.net/1802/30860
  1016. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  1017. "Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium"
    M. Itakura et al., Phys. Rev. Lett. 116 (2016) 225501 | doi: 10.1103/PhysRevLett.116.225501
  1018. "Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms"
    M. Chen et al., J. Chem. Theory Comput. 12 (2016) 2950-2963 | doi: 10.1021/acs.jctc.6b00326
  1019. "From glissile to sessile: Effect of temperature on ⟨110⟩ dislocations in perovskite materials"
    P. Hirel et al., Scripta Mater. 120 (2016) 67-70 | doi: 10.1016/j.scriptamat.2016.04.001
  1020. "The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO3 bridgmanite"
    P. Hirel et al., Acta Mater. 106 (2016) 313-321 | doi: 10.1016/j.actamat.2016.01.019
  1021. 2015
  1022. "Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields"
    X.-Y. Sun et al., Int. J. Plast. 77 (2015) 75-89 | doi: 10.1016/j.ijplas.2015.10.003
  1023. "Dislocations in SrTiO3: Easy To Reduce but Not so Fast for Oxygen Transport"
    D. Marrocchelli et al., J. Am. Chem. Soc. 137 (2015) 4735-4748 | doi: 10.1021/ja513176u