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. "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
  2. "Molecular dynamics simulation of the γ' phase deformation behaviour in nickel-based superalloys"
    Y. Chen et al., Mater. Science Tech. (accepted) | doi: 10.1080/02670836.2022.2081774
  3. "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
  4. "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
  5. "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
  6. "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
  7. "Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting"
    L. Zhao et al., J. Europ. Ceram. Soc. (accepted) | doi: 10.1016/j.jeurceramsoc.2022.06.002
  8. "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
  9. "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
  10. "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
  11. "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
  12. "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
  13. "Influences of grain size and twin boundary on the tensile properties of nanocrystalline face-centered cubic Cu50Ni50 alloy"
    A.-S. Tran, Molec. Simul. (accepted) | doi: 10.1080/08927022.2022.2080823
  14. "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
  15. "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
  16. "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
  17. "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
  18. "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
  19. "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
  20. "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
  21. "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
  22. "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
  23. "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
  24. "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
  25. "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. (accepted) | doi: 10.2138/am-2022-8420
  26. "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
  27. "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
  28. "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
  29. "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
  30. "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
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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
  37. "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
  38. "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
  39. "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
  40. "Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis"
    S.M. Handrigan and S. Nakhla, Molec. Simul. (accepted) | doi: 10.1080/08927022.2022.2059479
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "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
  60. "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
  61. "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
  62. "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
  63. "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
  64. "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
  65. "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
  66. "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
  67. "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
  68. "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
  69. "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
  70. "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
  71. "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
  72. "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
  73. "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
  74. "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
  75. "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
  76. "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
  77. "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
  78. "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
  79. "Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension"
    Y. Cui et al., Arch. Appl. Mech. (accepted) | doi: 10.1007/s00419-021-02100-2
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "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
  86. "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
  87. "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
  88. "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
  89. "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
  90. "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
  91. "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
  92. "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
  93. "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
  94. "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
  95. "{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
  96. "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
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "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
  103. "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
  104. "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
  105. "Experimental decoding of grain boundary-based plastic deformation"
    Y. Wu et al., Scripta Mater. 225 (2022) 117534 | doi: 10.1016/j.actamat.2021.117534
  106. "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
  107. "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
  108. "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
  109. "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
  110. "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
  111. "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
  112. "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
  113. 2021
  114. "Dislocations and nanomechanics in Alumina using atomistic simulations"
    Q. Xu, PhD thesis (2021) | NNT: 2021LYSEI091
  115. "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
  116. "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
  117. "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
  118. "Molecular simulation of metal-carbon nanoparticle composites"
    S. Nasiri, PhD thesis (2021) | urn: urn:nbn:de:bvb:29-opus4-174333
  119. "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
  120. "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
  121. "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
  122. "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
  123. "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
  124. "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
  125. "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
  126. "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
  127. "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
  128. "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
  129. "Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy"
    Q. Yang et al., Nano 16 (2021) 2150118 | doi: 10.1142/S1793292021501186
  130. "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
  131. "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
  132. "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
  133. "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
  134. "Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing"
    A.K. Hoshiar et al., Nanomat. 11 (2021) 2754 | doi: 10.3390/nano11102754
  135. "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
  136. "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
  137. "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
  138. "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
  139. "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
  140. "Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields"
    K. Kuppart et al., Micromachines 12 (2021) 1178 | doi: 10.3390/mi12101178
  141. "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
  142. "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
  143. "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
  144. "Grain boundary relaxation in doped nano-grained aluminum"
    W. Ye et al., Materials Today 29 (2021) 102808 | doi: 10.1016/j.mtcomm.2021.102808
  145. "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
  146. "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
  147. "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
  148. "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
  149. "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
  150. "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
  151. "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
  152. "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
  153. "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
  154. "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
  155. "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
  156. "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
  157. "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
  158. "Molecular Origins of Deformation in Amorphous Methane Hydrates"
    P. Cao, J. Phys. Chem. B 125 (2021) 9811-9823 | doi: 10.1021/acs.jpcb.1c03777
  159. "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
  160. "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
  161. "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
  162. "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
  163. "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
  164. "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
  165. "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
  166. "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
  167. "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
  168. "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
  169. "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
  170. "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
  171. "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
  172. "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
  173. "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
  174. "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
  175. "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
  176. "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
  177. "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
  178. "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
  179. "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
  180. "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
  181. "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
  182. "Local damage in grain boundary stabilized nanocrystalline aluminum"
    W. Ye et al., Mater. Lett. 300 (2021) 130153 | doi: 10.1016/j.matlet.2021.130153
  183. "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
  184. "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
  185. "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
  186. "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
  187. "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
  188. "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
  189. "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
  190. "Computational Study on Surface Bonding Based on Nanocone Arrays"
    X. Song et al., Nanomater. 11 (2021) 1369 | doi: 10.3390/nano11061369
  191. "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
  192. "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
  193. "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
  194. "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
  195. "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
  196. "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
  197. "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
  198. "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
  199. "Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars"
    X. Xu et al., Molecules 26 (2021) 2606 | doi: 10.3390/molecules26092606
  200. "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
  201. "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
  202. "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
  203. "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
  204. "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
  205. "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
  206. "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
  207. "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
  208. "Spin-lattice model for cubic crystals"
    P. Nieves et al., Phys. Rev. B 103 (2021) 094437 | doi: 10.1103/PhysRevB.103.094437
  209. "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
  210. "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
  211. "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
  212. "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
  213. "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
  214. "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
  215. "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
  216. "Mechanical creep instability of nanocrystalline methane hydrates"
    P. Cao et al., Phys. Chem. Chem. Phys. 23 (2021) 3615-3626 | doi: 10.1039/D0CP05896C
  217. "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
  218. "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
  219. "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
  220. "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
  221. "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
  222. "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
  223. "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
  224. "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
  225. "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
  226. "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
  227. "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
  228. "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
  229. "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
  230. "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
  231. "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
  232. "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
  233. "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
  234. "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
  235. "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
  236. "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
  237. "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
  238. "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
  239. "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
  240. "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
  241. "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
  242. "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
  243. "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
  244. "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
  245. "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
  246. "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
  247. "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
  248. "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
  249. "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
  250. "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
  251. "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
  252. "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
  253. "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
  254. 2020
  255. "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
  256. "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
  257. "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
  258. "Learning grain boundary segregation energy spectra in polycrystals"
    M. Wagih et al., Nature Comm. 11 (2020) 6376 | doi: 10.1038/s41467-020-20083-6
  259. "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
  260. "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
  261. "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
  262. "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
  263. "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
  264. "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
  265. "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
  266. "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
  267. "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
  268. "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
  269. "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
  270. "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
  271. "Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy"
    F. Zhao et al., Nanomaterials 10 (2020) 1693 | doi: 10.3390/nano10091693
  272. "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
  273. "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
  274. "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
  275. "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
  276. "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
  277. "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
  278. "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
  279. "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
  280. "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
  281. "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
  282. "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
  283. "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
  284. "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
  285. "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
  286. "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
  287. "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
  288. "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
  289. "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
  290. "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
  291. "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
  292. "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
  293. "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
  294. "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
  295. "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
  296. "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
  297. "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
  298. "Phonon traces in glassy vibrations"
    N.S. Shcheblanov et al., Phys. Rev. B 102 (2020) 024202 | doi: 10.1103/PhysRevB.102.024202
  299. "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
  300. "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
  301. "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
  302. "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
  303. "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
  304. "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
  305. "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
  306. "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
  307. "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
  308. "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
  309. "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
  310. "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
  311. "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
  312. "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
  313. "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
  314. "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
  315. "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
  316. "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
  317. "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
  318. "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
  319. "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
  320. "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
  321. "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
  322. "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
  323. "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
  324. "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
  325. "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
  326. "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
  327. "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
  328. "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
  329. "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
  330. "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
  331. "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
  332. "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
  333. "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
  334. "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
  335. "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
  336. "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
  337. "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
  338. "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
  339. "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
  340. "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
  341. "First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium"
    C. Fang et al., Materials 13 (2020) 116 | doi: 10.3390/ma13010116
  342. "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
  343. "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
  344. "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
  345. "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
  346. "Probing the indentation induced nanoscale damage of rhenium"
    H. Liu et al., Materials & Design 186 (2020) 108362 | doi: 10.1016/j.matdes.2019.108362
  347. "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
  348. "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
  349. "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
  350. "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
  351. "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
  352. "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
  353. 2019
  354. "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
  355. "Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy"
    S.K. Pinky, PhD Thesis, Missouri State University (USA) | Link
  356. "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
  357. "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
  358. "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
  359. "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
  360. "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
  361. "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
  362. "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
  363. "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
  364. "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
  365. "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
  366. "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
  367. "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
  368. "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
  369. "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
  370. "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
  371. "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
  372. "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
  373. "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
  374. "Plasticity without dislocations in a polycrystalline intermetallic"
    H. Luo et al., Nature Comm. 10 (2019) 3587 | doi: 10.1038/s41467-019-11505-1
  375. "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
  376. "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
  377. "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
  378. "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
  379. "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
  380. "Shift of Creep Mechanism in Nanocrystalline NiAl Alloy"
    Z. Sun et al., Materials 12 (2019) 2508 | doi: 10.3390/ma12162508
  381. "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
  382. "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
  383. "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
  384. "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
  385. "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
  386. "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
  387. "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
  388. "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
  389. "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
  390. "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
  391. "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
  392. "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
  393. "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
  394. "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
  395. "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
  396. "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
  397. "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
  398. "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
  399. "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
  400. "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
  401. "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
  402. "Nanopores in nanocrystalline gold"
    J. Liu et al., Materialia 5 (2019) 100195 | doi: 10.1016/j.mtla.2018.100195
  403. "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
  404. "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
  405. "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
  406. "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
  407. "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
  408. "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
  409. "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
  410. "Melting of nanocrystalline gold"
    J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
  411. "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
  412. "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
  413. "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
  414. "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
  415. "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
  416. "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
  417. "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
  418. "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
  419. "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
  420. "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
  421. "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
  422. "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
  423. 2018
  424. "Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations"
    A. Rida, PhD Thesis, Univ. Troyes (France)
  425. "Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films"
    A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) |
  426. "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
  427. "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
  428. "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
  429. "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
  430. "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
  431. "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
  432. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  433. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
  434. "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
  435. "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
  436. "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
  437. "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
  438. "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
  439. "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
  440. "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
  441. "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
  442. "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
  443. "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
  444. "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
  445. "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
  446. "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
  447. "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
  448. "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
  449. 2017
  450. "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
  451. "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
  452. "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
  453. "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
  454. "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
  455. "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
  456. "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
  457. "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
  458. "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
  459. 2016
  460. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
    M.D. Skarlinski, PhD Thesis, University of Rochester (2016) |
  461. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  462. "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
  463. "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
  464. "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
  465. "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
  466. 2015
  467. "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
  468. "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