The Swiss-army knife of atomic simulations


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!

  1. "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
  2. "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
  3. "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
  4. "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
  5. "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
  6. "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
  7. "Helium bubble growth in tungsten nanotendrils"
    Y. He and Z. Yang, J. Nucl. Mater. 573 (2023) 154145 | doi: 10.1016/j.jnucmat.2022.154145
  8. "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
  9. "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
  10. "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
  11. "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
  12. "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
  13. "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
  14. "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
  15. "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
  16. 2022
  17. "Effect of solute atoms on grain boundary stability of nanocrystalline Ni–Co alloy"
    X. Chen et al., J. Mater. Science (accepted) | doi: 10.1007/s10853-022-08001-1
  18. "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
  19. "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
  20. "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
  21. "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
  22. "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
  23. "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
  24. "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
  25. "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
  26. "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
  27. "Bilayer graphene kirigami"
    A.M. Barboza et al., Carbon Trends 9 (2022) 100227 | doi: 10.1016/j.cartre.2022.100227
  28. "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
  29. "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
  30. "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
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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
  37. "Molecular dynamics simulation of nanocrack closure mechanism and interface behaviors of polycrystalline austenitic steel"
    H. Chen et al., Front. Mater. (accepted) | doi: 10.3389/fmats.2022.1007502
  38. "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
  39. "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
  40. "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
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "Thermal conductivity of non-stoichiometric Li2TiO3"
    M. Sanjeev et al., J. Nucl. Mater. 572 (2022) 154037 | doi: 10.1016/j.jnucmat.2022.154037
  60. "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
  61. "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
  62. "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
  63. "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. (accepted) | doi: 10.1007/s11665-022-07330-1
  64. "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
  65. "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
  66. "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
  67. "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
  68. "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
  69. "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
  70. "Defect identification in simulated Bragg coherent diffraction imaging by automated AI"
    W. Judge et al., MRS Bulletin (accepted) | doi: 10.1557/s43577-022-00342-1
  71. "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
  72. "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
  73. "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
  74. "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
  75. "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
  76. "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
  77. "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
  78. "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
  79. "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
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "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
  86. "The Effect of Temperature on Silicon Nucleation from Melt in Seed-assisted Growth — a Molecular Dynamics Study"
    M. Xia et al., Silicon (accepted) | doi: 10.1007/s12633-022-02024-8
  87. "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
  88. "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
  89. "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
  90. "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
  91. "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
  92. "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
  93. "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
  94. "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
  95. "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
  96. "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
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "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
  103. "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
  104. "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
  105. "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
  106. "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
  107. "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
  108. "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
  109. "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
  110. "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
  111. "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
  112. "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
  113. "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
  114. "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
  115. "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
  116. "Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum"
    W. Ye et al., Metals Mater. Int. (accepted) | doi: 10.1007/s12540-022-01203-x
  117. "Nanoscale insights into the damage tolerance of Cantor alloys at cryogenic temperatures"
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