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!

    2023
  1. "[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
  2. "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
  3. "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
  4. "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
  5. "Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum"
    Y. Hu et al., J. Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2023.05.245
  6. "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
  7. "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
  8. "Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy"
    S. Kong et al., Phys. Stat. Sol. (accepted) | doi: 10.1002/pssb.202300108
  9. "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
  10. "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
  11. "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
  12. "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
  13. "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
  14. "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
  15. "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
  16. "Effect of Al Segregation on Mechanical Properties and Deformation Mechanism of Nanocrystalline NiCoAl"
    W. Zhang et al., Cryst. Growth Des. (accepted) | doi: 10.1021/acs.cgd.3c00374
  17. "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
  18. "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
  19. "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 (accepted) | doi: 10.1016/j.ijhydene.2023.04.186
  20. "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
  21. "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
  22. "Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations"
    H. Chen et al., Int. J. Hydrog. Energy (accepted) | doi: 10.1016/j.ijhydene.2023.03.151
  23. "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
  24. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
  25. "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
  26. "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
  27. "Automated calculations of exchange magnetostriction"
    P. Nieves et al., Comput. Mater. Science 224 (2023) 112158 | doi: 10.1016/j.commatsci.2023.112158
  28. "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
  29. "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
  30. "Atomistic Investigation of the Influence of Hydrogen on Mechanical Response during Nanoindentation in Pure Iron"
    W. Lou et al., Acta Metall. Sin. (Engl. Lett.) (accepted) | doi: 10.1007/s40195-023-01555-2
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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
  37. "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
  38. "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
  39. "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
  40. "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
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide"
    S. Li et al., Nanoscale 15 (2023) 7517-7525 | doi: 10.1039/D3NR00174A
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "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
  60. "An atomistic study on tensile behaviors of nanocrystalline copper"
    Y. Zhang et al., Phys. Scr. 98 (2023) 045902 | doi: 10.1088/1402-4896/acc1ac
  61. "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
  62. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
  63. "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
  64. "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
  65. "Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al–Mg–Si Alloy"
    S. Kong et al., Phys. Stat. Sol. B (accepted) 2200478 | doi: 10.1002/pssb.202200478
  66. "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
  67. "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
  68. "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
  69. "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
  70. "Defects in Titanium Aluminum Nitride-Based Thin Films"
    J. Salamania, PhD thesis, Linköping University (2023) | doi: 10.3384/9789180750608
  71. "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
  72. "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
  73. "Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study"
    F. Gao et al., J. Mater. Eng. Perform. (accepted) | doi: 10.1007/s11665-022-07609-3
  74. "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
  75. "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
  76. "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
  77. "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
  78. "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
  79. "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
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "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
  86. "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
  87. "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
  88. "Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation"
    Y. Hu et al., Philos. Mag. 103 (2023) 749-767 | doi: 10.1080/14786435.2023.2173328
  89. "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
  90. "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
  91. "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
  92. "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
  93. "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
  94. "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
  95. "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
  96. "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
  97. "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
  98. "Optimal grain size distribution in gradient nano-grained nickel"
    S. Zhou et al., Vacuum 210 (2023) 111854 | doi: 10.1016/j.vacuum.2023.111854
  99. "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
  100. "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
  101. "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
  102. "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
  103. "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
  104. "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
  105. "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
  106. "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
  107. "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
  108. "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
  109. "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
  110. "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
  111. "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
  112. "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
  113. "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
  114. "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
  115. "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
  116. "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
  117. "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
  118. "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
  119. "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
  120. "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
  121. "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
  122. "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
  123. "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
  124. "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
  125. "Helium bubble growth in tungsten nanotendrils"
    Y. He and Z. Yang, J. Nucl. Mater. 573 (2023) 154145 | doi: 10.1016/j.jnucmat.2022.154145
  126. "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
  127. "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
  128. "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
  129. "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
  130. "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
  131. "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
  132. "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
  133. "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
  134. "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
  135. "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
  136. "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
  137. "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
  138. "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
  139. "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
  140. "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
  141. "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
  142. 2022
  143. "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
  144. "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
  145. "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
  146. "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
  147. "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
  148. "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
  149. "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
  150. "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
  151. "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
  152. "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
  153. "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
  154. "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
  155. "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
  156. "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
  157. "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
  158. "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
  159. "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
  160. "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
  161. "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
  162. "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
  163. "Bilayer graphene kirigami"
    A.M. Barboza et al., Carbon Trends 9 (2022) 100227 | doi: 10.1016/j.cartre.2022.100227
  164. "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
  165. "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
  166. "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
  167. "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
  168. "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
  169. "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
  170. "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
  171. "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
  172. "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
  173. "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
  174. "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
  175. "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
  176. "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
  177. "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
  178. "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
  179. "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
  180. "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
  181. "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
  182. "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
  183. "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
  184. "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
  185. "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
  186. "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
  187. "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
  188. "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
  189. "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
  190. "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
  191. "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
  192. "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
  193. "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
  194. "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
  195. "Thermal conductivity of non-stoichiometric Li2TiO3"
    M. Sanjeev et al., J. Nucl. Mater. 572 (2022) 154037 | doi: 10.1016/j.jnucmat.2022.154037
  196. "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
  197. "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
  198. "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
  199. "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
  200. "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
  201. "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
  202. "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
  203. "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
  204. "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
  205. "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
  206. "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
  207. "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
  208. "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
  209. "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
  210. "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
  211. "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
  212. "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
  213. "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
  214. "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
  215. "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
  216. "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
  217. "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
  218. "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
  219. "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
  220. "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
  221. "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
  222. "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
  223. "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
  224. "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
  225. "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
  226. "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
  227. "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
  228. "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
  229. "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
  230. "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
  231. "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
  232. "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
  233. "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
  234. "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
  235. "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
  236. "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
  237. "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
  238. "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
  239. "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
  240. "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
  241. "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
  242. "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
  243. "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
  244. "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
  245. "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
  246. "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
  247. "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
  248. "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
  249. "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
  250. "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
  251. "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
  252. "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
  253. "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
  254. "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
  255. "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
  256. "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
  257. "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
  258. "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
  259. "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
  260. "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
  261. "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
  262. "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
  263. "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
  264. "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
  265. "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
  266. "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
  267. "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
  268. "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
  269. "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
  270. "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
  271. "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
  272. "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
  273. "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
  274. "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
  275. "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
  276. "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
  277. "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
  278. "Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite"
    S. Khosravani et al., Mech. Adv. Mater. Struct. (accepted) | doi: 10.1080/15376494.2022.2055242
  279. "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
  280. "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
  281. "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
  282. "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
  283. "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
  284. "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
  285. "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
  286. "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
  287. "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
  288. "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
  289. "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
  290. "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
  291. "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
  292. "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
  293. "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
  294. "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
  295. "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
  296. "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
  297. "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
  298. "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
  299. "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
  300. "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
  301. "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
  302. "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
  303. "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
  304. "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
  305. "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
  306. "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
  307. "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
  308. "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
  309. "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
  310. "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
  311. "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
  312. "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
  313. "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
  314. "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
  315. "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
  316. "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
  317. "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
  318. "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
  319. "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
  320. "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
  321. "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
  322. "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
  323. "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
  324. "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
  325. "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
  326. "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
  327. "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
  328. "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
  329. "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
  330. "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
  331. "{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
  332. "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
  333. "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
  334. "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
  335. "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
  336. "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
  337. "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
  338. "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
  339. "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
  340. "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
  341. "Experimental decoding of grain boundary-based plastic deformation"
    Y. Wu et al., Scripta Mater. 225 (2022) 117534 | doi: 10.1016/j.actamat.2021.117534
  342. "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
  343. "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
  344. "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
  345. "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
  346. "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
  347. "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
  348. "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
  349. 2021
  350. "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
  351. "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
  352. "Dislocations and nanomechanics in Alumina using atomistic simulations"
    Q. Xu, PhD thesis (2021) | NNT: 2021LYSEI091
  353. "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
  354. "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
  355. "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
  356. "Molecular simulation of metal-carbon nanoparticle composites"
    S. Nasiri, PhD thesis (2021) | urn: urn:nbn:de:bvb:29-opus4-174333
  357. "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
  358. "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
  359. "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
  360. "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
  361. "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
  362. "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
  363. "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
  364. "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
  365. "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
  366. "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
  367. "Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy"
    Q. Yang et al., Nano 16 (2021) 2150118 | doi: 10.1142/S1793292021501186
  368. "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
  369. "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
  370. "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
  371. "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
  372. "Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing"
    A.K. Hoshiar et al., Nanomat. 11 (2021) 2754 | doi: 10.3390/nano11102754
  373. "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
  374. "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
  375. "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
  376. "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
  377. "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
  378. "Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields"
    K. Kuppart et al., Micromachines 12 (2021) 1178 | doi: 10.3390/mi12101178
  379. "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
  380. "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
  381. "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
  382. "Grain boundary relaxation in doped nano-grained aluminum"
    W. Ye et al., Materials Today 29 (2021) 102808 | doi: 10.1016/j.mtcomm.2021.102808
  383. "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
  384. "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
  385. "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
  386. "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
  387. "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
  388. "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
  389. "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
  390. "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
  391. "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
  392. "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
  393. "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
  394. "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
  395. "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
  396. "Molecular Origins of Deformation in Amorphous Methane Hydrates"
    P. Cao, J. Phys. Chem. B 125 (2021) 9811-9823 | doi: 10.1021/acs.jpcb.1c03777
  397. "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
  398. "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
  399. "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
  400. "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
  401. "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
  402. "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
  403. "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
  404. "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
  405. "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
  406. "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
  407. "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
  408. "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
  409. "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
  410. "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
  411. "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
  412. "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
  413. "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
  414. "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
  415. "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
  416. "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
  417. "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
  418. "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
  419. "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
  420. "Local damage in grain boundary stabilized nanocrystalline aluminum"
    W. Ye et al., Mater. Lett. 300 (2021) 130153 | doi: 10.1016/j.matlet.2021.130153
  421. "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
  422. "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
  423. "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
  424. "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
  425. "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
  426. "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
  427. "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
  428. "Computational Study on Surface Bonding Based on Nanocone Arrays"
    X. Song et al., Nanomater. 11 (2021) 1369 | doi: 10.3390/nano11061369
  429. "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
  430. "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
  431. "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
  432. "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
  433. "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
  434. "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
  435. "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
  436. "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
  437. "Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars"
    X. Xu et al., Molecules 26 (2021) 2606 | doi: 10.3390/molecules26092606
  438. "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
  439. "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
  440. "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
  441. "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
  442. "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
  443. "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
  444. "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
  445. "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
  446. "Spin-lattice model for cubic crystals"
    P. Nieves et al., Phys. Rev. B 103 (2021) 094437 | doi: 10.1103/PhysRevB.103.094437
  447. "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
  448. "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
  449. "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
  450. "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
  451. "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
  452. "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
  453. "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
  454. "Mechanical creep instability of nanocrystalline methane hydrates"
    P. Cao et al., Phys. Chem. Chem. Phys. 23 (2021) 3615-3626 | doi: 10.1039/D0CP05896C
  455. "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
  456. "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
  457. "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
  458. "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
  459. "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
  460. "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
  461. "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
  462. "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
  463. "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
  464. "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
  465. "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
  466. "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
  467. "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
  468. "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
  469. "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
  470. "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
  471. "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
  472. "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
  473. "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
  474. "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
  475. "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
  476. "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
  477. "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
  478. "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
  479. "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
  480. "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
  481. "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
  482. "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
  483. "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
  484. "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
  485. "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
  486. "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
  487. "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
  488. "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
  489. "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
  490. "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
  491. "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
  492. 2020
  493. "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
  494. "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
  495. "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
  496. "Learning grain boundary segregation energy spectra in polycrystals"
    M. Wagih et al., Nature Comm. 11 (2020) 6376 | doi: 10.1038/s41467-020-20083-6
  497. "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
  498. "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
  499. "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
  500. "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
  501. "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
  502. "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
  503. "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
  504. "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
  505. "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
  506. "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
  507. "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
  508. "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
  509. "Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy"
    F. Zhao et al., Nanomaterials 10 (2020) 1693 | doi: 10.3390/nano10091693
  510. "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
  511. "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
  512. "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
  513. "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
  514. "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
  515. "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
  516. "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
  517. "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
  518. "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
  519. "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
  520. "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
  521. "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
  522. "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
  523. "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
  524. "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
  525. "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
  526. "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
  527. "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
  528. "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
  529. "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
  530. "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
  531. "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
  532. "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
  533. "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
  534. "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
  535. "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
  536. "Phonon traces in glassy vibrations"
    N.S. Shcheblanov et al., Phys. Rev. B 102 (2020) 024202 | doi: 10.1103/PhysRevB.102.024202
  537. "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
  538. "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
  539. "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
  540. "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
  541. "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
  542. "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
  543. "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
  544. "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
  545. "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
  546. "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
  547. "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
  548. "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
  549. "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
  550. "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
  551. "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
  552. "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
  553. "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
  554. "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
  555. "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
  556. "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
  557. "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
  558. "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
  559. "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
  560. "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
  561. "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
  562. "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
  563. "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
  564. "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
  565. "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
  566. "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
  567. "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
  568. "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
  569. "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
  570. "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
  571. "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
  572. "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
  573. "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
  574. "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
  575. "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
  576. "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
  577. "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
  578. "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
  579. "First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium"
    C. Fang et al., Materials 13 (2020) 116 | doi: 10.3390/ma13010116
  580. "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
  581. "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
  582. "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
  583. "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
  584. "Probing the indentation induced nanoscale damage of rhenium"
    H. Liu et al., Materials & Design 186 (2020) 108362 | doi: 10.1016/j.matdes.2019.108362
  585. "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
  586. "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
  587. "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
  588. "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
  589. "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
  590. "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
  591. 2019
  592. "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
  593. "Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy"
    S.K. Pinky, PhD Thesis, Missouri State University (USA) | Link
  594. "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
  595. "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
  596. "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
  597. "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
  598. "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
  599. "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
  600. "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
  601. "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
  602. "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
  603. "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
  604. "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
  605. "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
  606. "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
  607. "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
  608. "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
  609. "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
  610. "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
  611. "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
  612. "Plasticity without dislocations in a polycrystalline intermetallic"
    H. Luo et al., Nature Comm. 10 (2019) 3587 | doi: 10.1038/s41467-019-11505-1
  613. "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
  614. "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
  615. "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
  616. "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
  617. "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
  618. "Shift of Creep Mechanism in Nanocrystalline NiAl Alloy"
    Z. Sun et al., Materials 12 (2019) 2508 | doi: 10.3390/ma12162508
  619. "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
  620. "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
  621. "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
  622. "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
  623. "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
  624. "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
  625. "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
  626. "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
  627. "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
  628. "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
  629. "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
  630. "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
  631. "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
  632. "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
  633. "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
  634. "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
  635. "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
  636. "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
  637. "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
  638. "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
  639. "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
  640. "Nanopores in nanocrystalline gold"
    J. Liu et al., Materialia 5 (2019) 100195 | doi: 10.1016/j.mtla.2018.100195
  641. "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
  642. "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
  643. "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
  644. "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
  645. "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
  646. "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
  647. "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
  648. "Melting of nanocrystalline gold"
    J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
  649. "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
  650. "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
  651. "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
  652. "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
  653. "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
  654. "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
  655. "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
  656. "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
  657. "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
  658. "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
  659. "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
  660. "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
  661. 2018
  662. "Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations"
    A. Rida, PhD Thesis, Univ. Troyes (France)
  663. "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
  664. "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
  665. "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
  666. "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
  667. "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
  668. "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
  669. "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
  670. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  671. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
  672. "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
  673. "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
  674. "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
  675. "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
  676. "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
  677. "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
  678. "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
  679. "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
  680. "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
  681. "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
  682. "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
  683. "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
  684. "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
  685. "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
  686. "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
  687. 2017
  688. "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
  689. "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
  690. "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
  691. "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
  692. "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
  693. "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
  694. "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
  695. "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
  696. "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
  697. 2016
  698. "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
  699. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  700. "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
  701. "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
  702. "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
  703. "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
  704. 2015
  705. "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
  706. "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