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. "Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation"
    Y. Bai et al., Mater. Science Eng. A (accepted) 144886 | doi: 10.1016/j.msea.2023.144886
  2. "An atomistic study on tensile behaviors of nanocrystalline copper"
    Y. Zhang et al., Phys. Scr. 98 (2023) 045902 | doi: 10.1088/1402-4896/acc1ac
  3. "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
  4. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. (accepted) 2214696 | doi: 10.1002/adfm.202214696
  5. "Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: A molecular dynamics simulation"
    X. Bian et al., J Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2023.03.067
  6. "Structure and mobility of ⟨a⟩-type screw dislocation in presence of H in α-Ti from first-principles"
    Y. Jia et al., Acta Mater. (accepted) 118842 | doi: 10.1016/j.actamat.2023.118842
  7. "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
  8. "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
  9. "Microstructure and deformation mechanism of dual-phase Al0.5CoCrNiFe high-entropy alloy"
    Y.-G. Tong et al., Rare Metals (accepted) | doi: 10.1007/s12598-022-02205-9
  10. "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
  11. "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
  12. "Defects in Titanium Aluminum Nitride-Based Thin Films"
    J. Salamania, PhD thesis, Linköping University (2023) | doi: 10.3384/9789180750608
  13. "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
  14. "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
  15. "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
  16. "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
  17. "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
  18. "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
  19. "Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size-Dependent Deformation Twinning in Molybdenum Nanocrystals"
    H. Peng et al., Small (accepted) 2206380 | doi: 10.1002/smll.202206380
  20. "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
  21. "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
  22. "Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations"
    R. Arifin et al., MRS Commun. (accepted) | doi: 10.1557/s43579-023-00333-6
  23. "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
  24. "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
  25. "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
  26. "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
  27. "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
  28. "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
  29. "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
  30. "Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation"
    Y. Hu et al., Philos. Mag. (accepted) | doi: 10.1080/14786435.2023.2173328
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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
  37. "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
  38. "Experimental and Computational Study of Microstructure of Al2FeCoNiCu High-Entropy Alloy"
    M.B. Kivy et al., J. Phase Eq. Diff. (accepted) | doi: 10.1007/s11669-023-01024-4
  39. "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. (accepted) | doi: 10.1002/srin.202200509
  40. "Optimal grain size distribution in gradient nano-grained nickel"
    S. Zhou et al., Vacuum 210 (2023) 111854 | doi: 10.1016/j.vacuum.2023.111854
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "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
  60. "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
  61. "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
  62. "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
  63. "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
  64. "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
  65. "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
  66. "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
  67. "Helium bubble growth in tungsten nanotendrils"
    Y. He and Z. Yang, J. Nucl. Mater. 573 (2023) 154145 | doi: 10.1016/j.jnucmat.2022.154145
  68. "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
  69. "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
  70. "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
  71. "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
  72. "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
  73. "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
  74. "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
  75. "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
  76. "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
  77. "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
  78. "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
  79. "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
  80. "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
  81. 2022
  82. "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
  83. "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
  84. "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
  85. "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
  86. "Investigation of point defect evolution and Voronoi cluster analysis for magnesium during nanoindentation"
    P. Goswami et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2022.11.017
  87. "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
  88. "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
  89. "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
  90. "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
  91. "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
  92. "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
  93. "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
  94. "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
  95. "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
  96. "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
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "Bilayer graphene kirigami"
    A.M. Barboza et al., Carbon Trends 9 (2022) 100227 | doi: 10.1016/j.cartre.2022.100227
  103. "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
  104. "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
  105. "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
  106. "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
  107. "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
  108. "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
  109. "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
  110. "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
  111. "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
  112. "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
  113. "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
  114. "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
  115. "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
  116. "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
  117. "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
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