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Citations

If you use Atomsk in your work, the citation of the following article will be greatly appreciated:

• "Atomsk: A tool for manipulating and converting atomic data files"
  Pierre Hirel, Comput. Phys. Comm. 197 (2015) 212-219 | doi:10.1016/j.cpc.2015.07.012

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Atomsk was cited in the following published works. Many thanks to their authors!

2023

1. "Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation"
   Y. Bai et al., Mater. Science Eng. A (accepted) 144886 | doi: 10.1016/j.msea.2023.144886
2. "An atomistic study on tensile behaviors of nanocrystalline copper"
   Y. Zhang et al., Phys. Scr. 98 (2023) 045902 | doi: 10.1088/1402-4896/acc1ac
3. "Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys"
   S. Yazdani and V. Vitry, Alloys 2 (2023) 77-88 | doi: 10.3390/alloys2010005
4. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
   M. Yao et al., Adv. Func. Mater. (accepted) 2214696 | doi: 10.1002/adfm.202214696
5. "Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: A molecular dynamics simulation"
   X. Bian et al., J Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2023.03.067
6. "Structure and mobility of ⟨a⟩-type screw dislocation in presence of H in α-Ti from first-principles"
   Y. Jia et al., Acta Mater. (accepted) 118842 | doi: 10.1016/j.actamat.2023.118842
7. "Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al–Mg–Si Alloy"
   S. Kong et al., Phys. Stat. Sol. B (accepted) 2200478 | doi: 10.1002/pssb.202200478
8. "Orientation-dependent ductility and deformation mechanisms in body-centered cubic molybdenum nanocrystals"
   H. Peng et al., J. Mater. Science Tech. 154 (2023) 107-113 | doi: 10.1016/j.jmst.2022.12.062
9. "Microstructure and deformation mechanism of dual-phase Al_0.5CoCrNiFe high-entropy alloy"
   Y.-G. Tong et al., Rare Metals (accepted) | doi: 10.1007/s12598-022-02205-9
10. "Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model"
    Y. Yu and J. Cui, Phys. Scr. 98 (2023) 045704 | doi: 10.1088/1402-4896/acbca8
11. "Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms"
    R. Yang et al., Mater. Science Engin. A 870 (2023) 144880 | doi: 10.1016/j.msea.2023.144880
12. "Defects in Titanium Aluminum Nitride-Based Thin Films"
    J. Salamania, PhD thesis, Linköping University (2023) | doi: 10.3384/9789180750608
13. "Molecular dynamics investigation of loading orientation effect on dynamic behaviors of void in aluminum"
    X. Yang et al., Vacuum 211 (2023) 111967 | doi: 10.1016/j.vacuum.2023.111967
14. "Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires"
    A.S.M. Jannatul Islam et al., Scientific Reports 13 (2023) 3532 | doi: 10.1038/s41598-023-30601-3
15. "Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study"
    F. Gao et al., J. Mater. Eng. Perform. (accepted) | doi: 10.1007/s11665-022-07609-3
16. "Probing the atomic-scale deformation mechanism of single-crystal nanowires coated with a multi-component alloyed shell"
    K. Gan et al., Comput. Mater. Science 220 (2023) 112056 | doi: 10.1016/j.commatsci.2023.112056
17. "Load versus displacement-controlled nanocompression: Insights from atomistic simulations"
    H. Iteney et al., Scripta Mater. 226 (2023) 115245 | doi: 10.1016/j.scriptamat.2022.115245
18. "Probing plastic mechanisms in gradient dual-phase high-entropy alloys under nanoindentation"
    Z. Zhao and J. Liu, J. Alloys Comp. 946 (2023) 169424 | doi: 10.1016/j.jallcom.2023.169424
19. "Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size-Dependent Deformation Twinning in Molybdenum Nanocrystals"
    H. Peng et al., Small (accepted) 2206380 | doi: 10.1002/smll.202206380
20. "Triple junction solute segregation in Al-based polycrystals"
    N. Tuchinda and C.A. Schuh, Phys. Rev. Mater. 7 (2023) 023601 | doi: 10.1103/PhysRevMaterials.7.023601
21. "CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment"
    S. Banik et al., npj Comput. Mater. 9 (2023) 23 | doi: 10.1038/s41524-023-00975-z
22. "Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations"
    R. Arifin et al., MRS Commun. (accepted) | doi: 10.1557/s43579-023-00333-6
23. "Quantitative determination of the generalized stability of Fe-based binary alloys"
    Z. Ding et al., Materialia 28 (2023) 101712 | doi: 10.1016/j.mtla.2023.101712
24. "Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics"
    A.M. Barboza et al., Ingeniería e Investigación 43 (2023) e93635 | doi: 10.15446/ing.investig.93635
25. "Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite"
    N.L. Botha et al., Scientific Reports 13 (2023) 2442 | doi: 10.1038/s41598-022-25723-z
26. "Atomistic insight of torsional behavior of CNT-nanocrystalline Al nanocomposites"
    P.N. Babu et al., Dia. Rel. Mater. 134 (2023) 109768 | doi: 10.1016/j.diamond.2023.109768
27. "Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics"
    F. Junhong and Z. Weiqiang, Phys. Scr. 98 (2023) 035006 | doi: 10.1088/1402-4896/acb17e
28. "Molecular Dynamics Simulation of Ti Metal Cutting Using a TiN:Ag Self-Lubricating Coated Tool"
    V. Lenzi and L. Marques, Materials 16 (2023) 1344 | doi: 10.3390/ma16041344
29. "Part geometry-driven crystallographic texture control in a 3D-printed austenitic steel – a strategy for near-monocrystalline microstructure generation"
    S. Chandra et al., Scripta Mater. 226 (2023) 115255 | doi: 10.1016/j.scriptamat.2022.115255
30. "Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation"
    Y. Hu et al., Philos. Mag. (accepted) | doi: 10.1080/14786435.2023.2173328
31. "Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy"
    G. Shen et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2022.12.009
32. "ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine"
    S.E. Restrepo and P. Andric, Comput. Mater. Science 218 (2023) 111978 | doi: 10.1016/j.commatsci.2022.111978
33. "Influence of overlap precipitate on the strength–ductility synergy of the Al–10.0Zn–3.0Mg–2.5Cu alloy with a new aging strategy"
    X. Ren et al., J. Mater. Res. Tech. 23 (2023) 2730-2739 | doi: 10.1016/j.jmrt.2023.01.169
34. "Dislocation behavior in initial stage of plastic deformation for CoCrNi medium entropy alloy"
    Z. Jinfei et al., J. Alloys Comp. 943 (2023) 169057 | doi: 10.1016/j.jallcom.2023.169057
35. "Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation"
    J. Chen et al., Appl. Surf. Science 616 (2023) 156545 | doi: 10.1016/j.apsusc.2023.156545
36. "Limitations of meta-atom potential for analyzing dislocation core structure in TWIP steel"
    S.S.R. Pulagram and A. Dutta, Mech. Mater. 178 (2023) 104563 | doi: 10.1016/j.mechmat.2023.104563
37. "Investigation on the mechanical behaviors of porous Al–Mg honeycombs with grain boundary affect zone segregated structure"
    G. Li et al., J. Nanopart. Res. 25 (2023) 23 | doi: 10.1007/s11051-023-05669-7
38. "Experimental and Computational Study of Microstructure of Al₂FeCoNiCu High-Entropy Alloy"
    M.B. Kivy et al., J. Phase Eq. Diff. (accepted) | doi: 10.1007/s11669-023-01024-4
39. "Atomic-Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15-5 PH Stainless Steel"
    B. Li et al., Steel Res. Int. (accepted) | doi: 10.1002/srin.202200509
40. "Optimal grain size distribution in gradient nano-grained nickel"
    S. Zhou et al., Vacuum 210 (2023) 111854 | doi: 10.1016/j.vacuum.2023.111854
41. "Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu"
    R. Namakian et al., Comput. Mater. Science 218 (2023) 111971 | doi: 10.1016/j.commatsci.2022.111971
42. "Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni"
    Z. Zhang et al., Mater. Today Commun. 34 (2023) 105414 | doi: 10.1016/j.mtcomm.2023.105414
43. "Molecular dynamics simulations of radiation response of LiAlO₂ and LiAl₅O₈"
    A. Roy et al., J. Nucl. Mater. 576 (2023) 154280 | doi: 10.1016/j.jnucmat.2023.154280
44. "Atomic simulation study on the effect of Y atom and grain boundary on tensile deformation in polycrystalline magnesium alloy"
    W. Mei et al., J. Mater. Res. Tech. 23 (2023) 931-942 | doi: 10.1016/j.jmrt.2023.01.059
45. "Diffusion in undoped and Cr-doped amorphous UO₂"
    M.W. Owen et al., J. Nucl. Mater. 576 (2023) 154270 | doi: 10.1016/j.jnucmat.2023.154270
46. "Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses"
    R.-H. Shi et al., Mater. Today Commun. 34 (2023) 105389 | doi: 10.1016/j.mtcomm.2023.105389
47. "Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility"
    P. Li et al., Phys. Scr. 98 (2023) 025401 | doi: 10.1088/1402-4896/acaeec
48. "Molecular Dynamics Study on Hugoniot State and Mie–Grüneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank"
    L. Yang et al., Materials 16 (2023) 628 | doi: 10.3390/ma16020628
49. "Molecular dynamics analysis of friction damage on nano-twin 6H-SiC surface"
    D. Yu et al., Tribo. Int. 180 (2023) 108223 | doi: 10.1016/j.triboint.2023.108223
50. "Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations"
    S. Vives et al., J. Phys.: Condens. Matt. 35 (2023) 105902 | doi: 10.1088/1361-648X/acadc7
51. "Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects"
    Y. Hu et al., Mater. Chem. Phys. 296 (2023) 127270 | doi: 10.1016/j.matchemphys.2022.127270
52. "A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process"
    X. Zhang et al., J. Mater. Science 58 (2023) 1330-1344 | doi: 10.1007/s10853-022-08065-z
53. "Influence of V addition on the mechanical properties of FeCo alloys: a molecular dynamics study"
    M. Muralles et al., Materialia 27 (2023) 101670 | doi: 10.1016/j.mtla.2022.101670
54. "Precipitation behavior and microstructural evolution during thermo-mechanical processing of precipitation hardened Cu-Hf based alloys"
    Y. Jiang et al., Acta Mater. 245 (2023) 118659 | doi: 10.1016/j.actamat.2022.118659
55. "The Vibrational Entropy Spectra of Grain Boundary Segregation in Polycrystals"
    N. Tuchinda and C.A. Schuh, Acta Mater. 245 (2023) 118630 | doi: 10.1016/j.actamat.2022.118630
56. "Effects of atomic size misfit on dislocation mobility in FCC dense solid solution: Atomic simulations and phenomenological modeling"
    Y. Tian et al., Int. J. Plast. 160 (2023) 103504 | doi: 10.1016/j.ijplas.2022.103504
57. "A molecular dynamics study of laser melting of densely packed stainless steel powders"
    K. Peng et al., Int. J. Mech. Sciences 243 (2023) 108034 | doi: 10.1016/j.ijmecsci.2022.108034
58. "Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al₁₀(CrCoFeNi)₉₀ high-entropy alloy: An atomic study"
    D. Yan et al., Int. J. Mech. Sciences 242 (2023) 108026 | doi: 10.1016/j.ijmecsci.2022.108026
59. "Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr₃: ab initio investigation with machine learning force field"
    D. Liu et al., Nanoscale 15 (2023) 285-293 | doi: 10.1039/D2NR05918E
60. "Influence of hard inclusion on Bauschinger effect and cyclic deformation behaviour: An atomistic simulation on single-crystal and polycrystal aluminium"
    A. Rajput and S.K. Paul, Mater. Today Commun. 34 (2023) 105126 | doi: 10.1016/j.mtcomm.2022.105126
61. "Atomic-scale modeling of ½⟨110⟩{001} edge dislocations in UO₂: core properties and mobility"
    M. Borde et al., J. Nucl. Mater. 574 (2023) 154157 | doi: 10.1016/j.jnucmat.2022.154157
62. "Molecular dynamics simulations of nanoscale solidification in the context of Ni additive manufacturing"
    Q. Bizot et al., Materialia 27 (2023) 101639 | doi: 10.1016/j.mtla.2022.101639
63. "Dislocation entangled mechanisms in cu-graphene nanocomposite fabricated by high-pressure sintering"
    N. Khobragade et al., Mater. Character. 195 (2023) 112524 | doi: 10.1016/j.matchar.2022.112524
64. "Simultaneous strengthening effect of local chemical ordering and twin boundary on the medium entropy alloy CoCrNi"
    Y. Xi et al., J. Alloys Comp. 935 (2023) 168093 | doi: 10.1016/j.jallcom.2022.168093
65. "Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high-entropy alloys"
    T. He et al., Int. J. Mech. Sciences 238 (2023) 107828 | doi: 10.1016/j.ijmecsci.2022.107828
66. "Unconventional dislocation starvation behavior of medium-entropy alloy single crystal pillars containing pre-existing dislocations"
    L. Wang et al., J. Mater. Science Tech. 142 (2023) 60-75 | doi: 10.1016/j.jmst.2022.07.065
67. "Helium bubble growth in tungsten nanotendrils"
    Y. He and Z. Yang, J. Nucl. Mater. 573 (2023) 154145 | doi: 10.1016/j.jnucmat.2022.154145
68. "Phase transition in shock compressed high-entropy alloy FeNiCrCoCu"
    H. Xie et al., Int. J. Mech. Sciences 238 (2023) 107855 | doi: 10.1016/j.ijmecsci.2022.107855
69. "Molecular dynamics simulation on creep-ratcheting behavior of columnar nanocrystalline aluminum"
    P.N. Babu and S. Pal, J. Molec. Graph. Model. 118 (2023) 108376 | doi: 10.1016/j.jmgm.2022.108376
70. "Ultra-fast amorphization of crystalline alloys by ultrasonic vibrations"
    L. Li et al., J. Mater. Science Tech. 142 (2023) 76-88 | doi: 10.1016/j.jmst.2022.09.028
71. "Exploration of V–Cr–Fe–Co–Ni high-entropy alloys with high yield strength: A combination of machine learning and molecular dynamics simulation"
    L. Chen et al., Comput. Mater. Science 217 (2023) 111888 | doi: 10.1016/j.commatsci.2022.111888
72. "Abnormal notch brittleness induced by short-range ordering in low-cobalt iron-cobalt alloys under tensile and impact loading: A combined experimental and molecular dynamics simulation study"
    Y. Li et al., J. Alloy Comp. 931 (2023) 167588 | doi: 10.1016/j.jallcom.2022.167588
73. "Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites"
    S. Khosravani et al., Comput. Mater. Science 216 (2023) 111842 | doi: 10.1016/j.commatsci.2022.111842
74. "First-principles approaches and models for crystal defect energetics in metallic alloys"
    Y.-J. Hu, Comput. Mater. Science 216 (2023) 111831 | doi: 10.1016/j.commatsci.2022.111831
75. "Effects of twin orientation and twin boundary spacing on the plastic deformation behaviors in Ni nanowires"
    Y. Zhang et al., J. Mater. Science Tech. 135 (2023) 231-240 | doi: 10.1016/j.jmst.2022.06.049
76. "Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy"
    J.-L. Lee et al., Science Tech. Adv. Mater. 24 (2023) 2158043 | doi: 10.1080/14686996.2022.2158043
77. "The Effect of Temperature on Silicon Nucleation from Melt in Seed-assisted Growth — a Molecular Dynamics Study"
    M. Xia et al., Silicon 15 (2023) 405-415 | doi: 10.1007/s12633-022-02024-8
78. "Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum"
    W. Ye et al., Metals Mater. Int. 29 (2023) 18-26 | doi: 10.1007/s12540-022-01203-x
79. "Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension"
    Y. Cui et al., Arch. Appl. Mech. 93 (2023) 335-353 | doi: 10.1007/s00419-021-02100-2
80. "Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe-Cr-Al before and after irradiation"
    T. Ye et al., J. Mater. Res. 38 (2023) 828-840 | doi: 10.1557/s43578-022-00867-w

2022

81. "Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method"
    A. Arkundato et al., JURNAL ILMU FISIKA | UNIVERSITAS ANDALAS 14 (2023) 132-140 | doi: 10.25077/jif.14.2.132-140.2022
82. "On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high-entropy alloy: An atomistic study"
    Z. Zhao and J. Liu, J. Appl. Phys. 132 (2022) 164307 | doi: 10.1063/5.0111778
83. "Atomistic structures of ⟨0001⟩ tilt grain boundaries in a textured Mg thin film"
    S. Zhang et al., Nanoscale 14 (2022) 18192-18199 | doi: 10.1039/D2NR05505H
84. "Molecular dynamics simulation of corrosion and its inhibition: comparison of structural stability of Fe/FeNi/FeNiCr/FeNiCrTi steels under high-temperature liquid lead"
    A. Arkundato et al., EUREKA Phys. Engin. 6 (2022) 151-163 | doi: 10.21303/2461-4262.2022.002619
85. "Investigation of point defect evolution and Voronoi cluster analysis for magnesium during nanoindentation"
    P. Goswami et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2022.11.017
86. "Chemical order transitions within extended interfacial segregation zones in NbMoTaW"
    D. Aksoy et al., J. Applied Phys. 132 (2022) 235302 | doi: 10.1063/5.0122502
87. "Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study"
    R. Zhang et al., Int. J. Electrochem. Sci. 17 (2022) 220939 | doi: 10.20964/2022.09.40
88. "Temperature and Crystalline Orientation-Dependent Plastic Deformation of FeNiCrCoMn High-Entropy Alloy by Molecular Dynamics Simulation"
    F. Yang et al., Metals 12 (2022) 2138 | doi: 10.3390/met12122138
89. "AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy"
    M. Ziatdinov et al., Nat. Mach. Intell. 4 (2022) 1101-1112 | doi: 10.1038/s42256-022-00555-8
90. "Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation"
    D. Iabbaden et al., Phys. Rev. Mater. 6 (2022) 126001 | doi: 10.1103/PhysRevMaterials.6.126001
91. "Effect of solute atoms on grain boundary stability of nanocrystalline Ni–Co alloy"
    X. Chen et al., J. Mater. Science 57 (2022) 21352-21362 | doi: 10.1007/s10853-022-08001-1
92. "A Roadmap for Edge Computing Enabled Automated Multidimensional Transmission Electron Microscopy"
    D. Mukherjee et al., Microscopy Today 30 (2022) 10-19 | doi: 10.1017/S1551929522001286
93. "Classical and machine learning interatomic potentials for BCC vanadium"
    R. Wang et al., Phys. Rev. Mater. 6 (2022) 113603 | doi: 10.1103/PhysRevMaterials.6.113603
94. "Molecular dynamics simulation of cutting mechanism of polycrystalline Fe-Cr-W alloy"
    T. Zhou et al., Mech. Adv. Mater. Struc. (accepted) | doi: 10.1080/15376494.2022.2143601
95. "A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment"
    Z.-H. Li et al., Int. J. Mol. Sci. 23 (2022) 14437 | doi: 10.3390/ijms232214437
96. "Molecular Dynamics Simulation of Biomimetic Biphasic Calcium Phosphate Nanoparticles"
    Q. Zhang et al., J. Phys. Chem. B 126 (2022) 9726-9736 | doi: 10.1021/acs.jpcb.2c06098
97. "Improvement in radiation resistance of nanocrystalline Cu using grain boundary engineering: an atomistic simulation study"
    M. Manna and S. Pal, J. Mater. Science 57 (2022) 19832-19845 | doi: 10.1007/s10853-022-07877-3
98. "Mechanical responses of Al_20.4Mo_10.5Nb_22.4Ta_10.1Ti_17.8Zr_18.8 nanopillar under uniaxial compression"
    S.-P. Ju et al., Mater. Today Commun. 33 (2022) 104858 | doi: 10.1016/j.mtcomm.2022.104858
99. "Effect of micron-sized particles on the crack growth behavior of a Ni-based powder metallurgy superalloy"
    Z. Yao et al., Mater. Science Engin. A 860 (2022) 144242 | doi: 10.1016/j.msea.2022.144242
100. "A reference-free MEAM potential for α-Fe and γ-Fe"
     R.J. Slooter et al., J. Phys.: Condens. Matt. 34 (2022) 505901 | doi: 10.1088/1361-648X/ac9d14
101. "Bilayer graphene kirigami"
     A.M. Barboza et al., Carbon Trends 9 (2022) 100227 | doi: 10.1016/j.cartre.2022.100227
102. "Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration"
     P. Goswami et al., J. Molec. Model. 28 (2022) 370 | doi: 10.1007/s00894-022-05360-z
103. "Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations"
     J. Salamania et al., Mater. Design 224 (2022) 111327 | doi: 10.1016/j.matdes.2022.111327
104. "Effect of hydrogen accumulation on θ' precipitates on the shear strength of Al-Cu alloys"
     V.S. Krasnikov et al., Int. J. Plast. 159 (2022) 103475 | doi: 10.1016/j.ijplas.2022.103475
105. "Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study"
     N. Kvashin et al., Comput. Mater. Science 214 (2022) 111739 | doi: 10.1016/j.commatsci.2022.111739
106. "Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO₂"
     S.M. Zamzamian et al., J. Appl. Phys. 132 (2022) 155101 | doi: 10.1063/5.0101954
107. "An atomistic study of deformation mechanisms in metal matrix nanocomposite materials"
     Md S. Hasan et al., Mater. Today Commun. 33 (2022) 104658 | doi: 10.1016/j.mtcomm.2022.104658
108. "Ultrafast Laser-Induced Formation of Hollow Gold Nanorods and Their Optical Properties"
     Y. Gan et al., ACS Omega 7 (2022) 39287-39293 | doi: 10.1021/acsomega.2c05436
109. "Distribution of the Mechanical Properties of Ti–Cu Combinatorial Thin Film Evaluated Using Nanoindentation Experiments and Molecular Dynamics with a Neural Network Potential"
     T. Miyagawa et al., Mater. Today Commun. 33 (2022) 104750 | doi: 10.1016/j.mtcomm.2022.104750
110. "Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments"
     K. Ma et al., Phys. Chem. Chem. Phys. 24 (2022) 25367-25372 | doi: 10.1039/D2CP03739D
111. "Molecular dynamics simulation of nanocrack closure mechanism and interface behaviors of polycrystalline austenitic steel"
     H. Chen et al., Front. Mater. 9 (2022) 1007502 | doi: 10.3389/fmats.2022.1007502
112. "Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics"
     S. Echeverri Restrepo et al., Phys. Rev. Mater. 6 (2022) L100801 | doi: 10.1103/PhysRevMaterials.6.L100801
113. "Multiscale modelling of fracture in graphene sheets"
     S. Bhattacharyya et al., Theor. Appl. Frac. Mech. 122 (2022) 103617 | doi: 10.1016/j.tafmec.2022.103617
114. "Atomic simulations of nanoscale friction behavior in polycrystalline alloy 690"
     A.-L. Zhou et al., Mater. Res. Express 9 (2022) 106512 | doi: 10.1088/2053-1591/ac95fb
115. "Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting"
     L. Zhao et al., Mater. Design 223 (2022) 111250 | doi: 10.1016/j.matdes.2022.111250
116. "Origin of the herringbone reconstruction of Au(111) surface at the atomic scale"
     P. Li and F. Ding, Science Adv. 8 (2022) eabq2900 | doi: 10.1126/sciadv.abq2900
117. "Influences of grain size, temperature, and strain rate on mechanical properties of Al_0.3CoCrFeNi high–entropy alloys"
     T.-N. Vu et al., Mater. Science Eng. A 858 (2022) 144158 | doi: 10.1016/j.msea.2022.144158
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571. "Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy"
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582. "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
583. "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
584. "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
585. "Melting of nanocrystalline gold"
     J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
586. "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
587. "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
588. "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
589. "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
590. "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
591. "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
592. "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
593. "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
594. "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
595. "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
596. "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
597. "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

2018

598. "Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations"
     A. Rida, PhD Thesis, Univ. Troyes (France)
599. "Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films"
     A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) | https://mspace.lib.umanitoba.ca/handle/1993/33601
600. "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
601. "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
602. "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
603. "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
604. "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
605. "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
606. "Instabilities of high-speed dislocations"
     J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
607. "Stress-induced hydrogen self-trapping in tungsten"
     R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
608. "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
609. "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
610. "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
611. "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
612. "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
613. "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
614. "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
615. "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
616. "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
617. "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
618. "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
619. "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
620. "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
621. "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
622. "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

2017

623. "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
624. "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
625. "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
626. "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
627. "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
628. "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
629. "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
630. "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
631. "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

2016

632. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
     M.D. Skarlinski, PhD Thesis, University of Rochester (2016) | http://hdl.handle.net/1802/30860
633. "Simulation of Small Molecules Permeation Through Polymer Matrix"
     A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
634. "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
635. "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
636. "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
637. "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

2015

638. "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
639. "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

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