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. "Twin spacing and grain size dependent tensile deformation mechanism of a nano-ploycrystalline Ni-based alloy"
    J. Chen et al., J. Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2024.02.175
  2. "Effects of indentation depth and grain size on scratching behavior of nanograin FCC Fe polycrystalline substrate"
    Z. Shi and Y. Meng, Tribol. Int. (accepted) 109464 | doi: 10.1016/j.triboint.2024.109464
  3. "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
  4. "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 (accepted) | doi: 10.1007/s10853-024-09433-7
  5. "Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys"
    V. Fotopoulos et al., ACS Omega (accepted) | doi: 10.1021/acsomega.3c07561
  6. "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
  7. "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
  8. "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
  9. "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
  10. "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
  11. "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
  12. "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
  13. "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
  14. "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
  15. "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
  16. "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
  17. "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
  18. "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
  19. "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
  20. "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
  21. "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
  22. "Microstructure evolution and the deformation mechanism in nanocrystalline superior-deformed tantalum"
    P. Li et al., Nanoscale (accepted) | doi: 10.1039/D3NR04183B
  23. "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
  24. "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
  25. "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
  26. "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
  27. "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
  28. "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
  29. "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
  30. "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
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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
  37. "Molecular Dynamics for Materials Modeling: A Practical Approach Using LAMMPS Platform"
    S. Pal and K.V. Reddy, CRC Press (2024) | doi: 10.1201/9781003323495
  38. "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
  39. "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
  40. "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
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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. (accepted) | doi: 10.1134/S0031918X23601932
  55. "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
  56. "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
  57. "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
  58. "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
  59. "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
  60. "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
  61. "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
  62. "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
  63. "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
  64. "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
  65. "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
  66. "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
  67. "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
  68. "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
  69. "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
  70. "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
  71. "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
  72. "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
  73. "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
  74. "FEDIS: A set of algorithms for defect identification"
    Y. Wang et al., Int. J. Mod. Phys. C 35 (2024) 2450012 | doi: 10.1142/S0129183124500128
  75. "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
  76. "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
  77. "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
  78. "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
  79. "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
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "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
  86. "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
  87. "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
  88. "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
  89. "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
  90. "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
  91. 2023
  92. "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
  93. "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
  94. "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
  95. "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
  96. "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
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "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
  103. "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
  104. "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
  105. "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
  106. "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
  107. "Plastic Deformation in Aluminum Columnar Nanograins"
    S. Dong and C. Zhou, Nanostruc. Mater. Extreme Env. (accepted) | doi: 10.1007/s11837-023-06247-x
  108. "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
  109. "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
  110. "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
  111. "First-Principles Study of Adsorption of Pb Atoms on 3C-SiC"
    M. Komorowicz et al., Materials 16 (2023) 6700 | doi: 10.3390/ma16206700
  112. "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
  113. "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
  114. "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
  115. "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
  116. "Resonance with surface waves induces forbidden velocity bands in dislocation glide"
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