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. "[100] Dislocation core extension and decomposition in BCC bicrystal under biaxial loading"
   Q.-Q. Deng et al., Comput. Mater. Science 218 (2023) 111892 | doi: 10.1016/j.commatsci.2022.111892
2. "Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses"
   R.-H. Shi et al., Mater. Today Commun. 34 (2023) 105389 | doi: 10.1016/j.mtcomm.2023.105389
3. "The role of native oxide on the mechanical behavior of silicon nanowires"
   S.Z. Pakzad et al., Mater. Today Commun. 34 (2023) 105002 | doi: 10.1016/j.mtcomm.2022.105002
4. "Cutting performance of the nanotwinned cBN tool in nano-cutting of Ni-Cr-Fe alloy"
   Z. Hao et al., J. Manufac. Processes 95 (2023) 521-534 | doi: 10.1016/j.jmapro.2023.04.043
5. "Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum"
   Y. Hu et al., J. Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2023.05.245
6. "Dependence of mechanical and surface characteristics on twin boundaries of CoCrFeNiAl high-entropy alloy"
   D. Dinh-Quan, Physica E: Low-Dim. Sys. Nanostr. 153 (2023) 115763 | doi: 10.1016/j.physe.2023.115763
7. "Cobalt diffusion during the Initial Stage of CVD Diamond Growth on Cemented Carbide – A Molecular Dynamics and Experimental Study"
   Y. Qiao et al., Appl. Surf. Science 633 (2023) 157589 | doi: 10.1016/j.apsusc.2023.157589
8. "Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy"
   S. Kong et al., Phys. Stat. Sol. (accepted) | doi: 10.1002/pssb.202300108
9. "Grain-size effects of TiC on mechanical properties in diamond/TiC combinations: A molecular dynamics exploration"
   J. Zhou et al., Diamond Rel. Mater. 136 (2023) 110051 | doi: 10.1016/j.diamond.2023.110051
10. "Size-Dependent Role of Surfaces in the Deformation of Platinum Nanoparticles"
    S. Azadehranjbar et al., ACS Nano. 17 (2023) 8133-8140 | doi: 10.1021/acsnano.2c11457
11. "Solid solution softening in single crystalline metal nanowires studied by atomistic simulations"
    Z. Zhang and C. Deng, Phys. Rev. Mater. 7 (2023) 053611 | doi: 10.1103/PhysRevMaterials.7.053611
12. "Grain boundary serration tuning and its effect on hot workability of a wrought superalloy"
    T.-W. Chen et al., J. Alloys Comp. 960 (2023) 170620 | doi: 10.1016/j.jallcom.2023.170620
13. "Improving output performance of ultrasonic motor by coating MoS₂ on the stator"
    G. Wang et al., Tribo. Int. 186 (2023) 108608 | doi: 10.1016/j.triboint.2023.108608
14. "Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni–Co Alloy"
    X. Lu et al., J. Phys. Chem. C 127 (2023) 9717-9724 | doi: 10.1021/acs.jpcc.3c01720
15. "Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases"
    Z. Xie et al., Phys. Rev. Mater. 7 (2023) 053605 | doi: 10.1103/PhysRevMaterials.7.053605
16. "Effect of Al Segregation on Mechanical Properties and Deformation Mechanism of Nanocrystalline NiCoAl"
    W. Zhang et al., Cryst. Growth Des. (accepted) | doi: 10.1021/acs.cgd.3c00374
17. "Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations"
    X. Zhang et al., Int. J. Plast. 166 (2023) 103643 | doi: 10.1016/j.ijplas.2023.103643
18. "Twin thickness-dependent tensile deformation mechanism on strengthening-softening of Si nanowires"
    M. Meaza Yimer et al., Heliyon 9 (2023) E16039 | doi: 10.1016/j.heliyon.2023.e16039
19. "The effects of hydrogen and vacancy on the tensile deformation behavior of Σ3 symmetric tilt grain boundaries in pure Fe"
    R. Wang et al., Int. J. Hydrog. Energy (accepted) | doi: 10.1016/j.ijhydene.2023.04.186
20. "Transition in Helium Bubble Strengthening of Copper from Quasi-static to Dynamic Deformation"
    C.R. Lear et al., Acta Mater. 254 (2023) 118987 | doi: 10.1016/j.actamat.2023.118987
21. "Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication"
    W. Guo et al., ACS Appl. Nano Mater. 6 (2023) 8093-8104 | doi: 10.1021/acsanm.3c01666
22. "Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations"
    H. Chen et al., Int. J. Hydrog. Energy (accepted) | doi: 10.1016/j.ijhydene.2023.03.151
23. "Laser assisted fabrication of mechanochemically robust Ti3Au intermetallic at Au-Ti interface"
    O. Bialas et al., Engin. Science Tech. Int. J. 42 (2023) 101413 | doi: 10.1016/j.jestch.2023.101413
24. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
25. "Achieving Superelasticity in Additively Manufactured Ni-Lean NiTi by Crystallographic Design"
    J.-N. Zhu et al., Mater. Design 230 (2023) 111949 | doi: 10.1016/j.matdes.2023.111949
26. "Atomistic modeling to the investigation of irradiation effect on optical properties of LiI/ZnS scintillator in a research reactor-based neutron radiography facility"
    M.H. Rahimi et al., Nucl. Instrum. Methods Phys. Res. B 538 (2023) 1-7 | doi: 10.1016/j.nimb.2023.02.025
27. "Automated calculations of exchange magnetostriction"
    P. Nieves et al., Comput. Mater. Science 224 (2023) 112158 | doi: 10.1016/j.commatsci.2023.112158
28. "A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study"
    L. Han et al., J. Non-Cryst. Sol. 608 (2023) 122241 | doi: 10.1016/j.jnoncrysol.2023.122241
29. "Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten"
    C. Ji et al., Int. J. Plast. 165 (2023) 103620 | doi: 10.1016/j.ijplas.2023.103620
30. "Atomistic Investigation of the Influence of Hydrogen on Mechanical Response during Nanoindentation in Pure Iron"
    W. Lou et al., Acta Metall. Sin. (Engl. Lett.) (accepted) | doi: 10.1007/s40195-023-01555-2
31. "Study of HCP→FCC phase transformation mechanism under different hot compression rates of AZ31 magnesium alloy"
    C. Xue et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2023.02.012
32. "Atomistic simulation of tribology behaviors of Ti-based FeCoNiTi high entropy alloy coating during nanoscratching"
    J. Ren et al., Vacuum 213 (2023) 112124 | doi: 10.1016/j.vacuum.2023.112124
33. "Origins of strengthening and toughening effects in twinned nanocrystalline alloys of low stacking fault energy with heterogeneous grain structure"
    K. Gan et al., J. Mech. Phys. Sol. 176 (2023) 105305 | doi: 10.1016/j.jmps.2023.105305
34. "Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study"
    V. Fotopoulos et al., Nanomaterials 13 (2023) 1464 | doi: 10.3390/nano13091464
35. "Extreme flexibility and unusual piezomechanical properties of zinc-alkyl-based metal-organic frameworks: A first principles study"
    M. Erkartal, Mater. Commun. Today 35 (2023) 106054 | doi: 10.1016/j.mtcomm.2023.106054
36. "Regulating the dislocation-nanocluster interactions by electrical pulses to alleviate material hardening"
    B. Li et al., Mater. Science Engin.: A 874 (2023) 145064 | doi: 10.1016/j.msea.2023.145064
37. "Effect of solute distribution on the screw dislocation motion in bcc Fe-based systems"
    R.K. Barik et al., Comput. Mater. Science 226 (2023) 112211 | doi: 10.1016/j.commatsci.2023.112211
38. "Effects of structure and strain rate on deformation mechanism of twin lamellar Al_0.3CoCrFeNi alloys"
    T.-N. Vu et al., J. Alloys Comp. 954 (2023) 170174 | doi: 10.1016/j.jallcom.2023.170174
39. "Hydrogen distribution between the Earth's inner and outer core"
    L. Yuan and G. Steinle-Neumann, Earth Planet. Science Lett. 609 (2023) 118084 | doi: 10.1016/j.epsl.2023.118084
40. "Evaluation of Adsorption and Mechanical Strength of 13X Zeolite Mixtures with Phyllosilicate Binders using Molecular Dynamics Simulation and Positron Annihilation Spectroscopy"
    M.L. Lau et al., Chem. Engin. Science 276 (2023) 118744 | doi: 10.1016/j.ces.2023.118744
41. "Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model"
    K. Ito et al., Comput. Mater. Science 225 (2023) 112196 | doi: 10.1016/j.commatsci.2023.112196
42. "EBSD Patterns Simulation of Dislocation Structures Based on Electron Diffraction Dynamic Theory"
    X. Li et al., Micron 169 (2023) 103461 | doi: 10.1016/j.micron.2023.103461
43. "Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study"
    G. Lei et al., J. Appl. Phys. 133 (2023) 155901 | doi: 10.1063/5.0142135
44. "Molecular Dynamics Study of the Tensile Properties of Gold Nanocrystalline Films Irradiated by Gallium Ions"
    S. Xu et al., J. Nucl. Mater. 581 (2023) 154448 | doi: 10.1016/j.jnucmat.2023.154448
45. "Effect of Copper Segregation at Low-Angle Grain Boundaries on the Mechanisms of Plastic Relaxation in Nanocrystalline Aluminum: An Atomistic Study"
    V. Krasnikov et al., Materials 16 (2023) 3091 | doi: 10.3390/ma16083091
46. "Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide"
    S. Li et al., Nanoscale 15 (2023) 7517-7525 | doi: 10.1039/D3NR00174A
47. "Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential"
    X.-G. Li et al., J. Alloys Comp. 952 (2023) 169964 | doi: 10.1016/j.jallcom.2023.169964
48. "Oxygen fugacity buffering in high-pressure solid media assemblies from IW-6.5 to IW+4.5 and application to the V K-edge oxybarometer"
    K. Righter et al., Am. Miner. 108 (2023) 498-513 | doi: 10.2138/am-2022-8301
49. "Hierarchical lath colonies induced by dislocation rearrangement improve thermal cyclic stability of NiTi shape memory alloy"
    K. Xu et al., Scripta Mater. 231 (2023) 115469 | doi: 10.1016/j.scriptamat.2023.115469
50. "Research on the behaviour and mechanism of void welding based on multiple scales"
    R. Shi et al., High Temp. Mater. Processes 42 (2023) 20220271 | doi: 10.1515/htmp-2022-0271
51. "Determination of thermal conductivity of eutectic Al-Cu compounds utilizing experiments, molecular dynamics simulations and machine learning"
    A. Nazarahari et al., Modell. Simul. Mater. Science Engin. 31 (2023) 045001 | doi: 10.1088/1361-651X/acc960
52. "Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study"
    M. Wang et al., Comput. Mater. Science 91 (2023) 112136 | doi: 10.1016/j.commatsci.2023.112136
53. "A molecular dynamics study of atomic diffusion effects on thermomechanical properties applying laser additive alloying process for the Cantor high entropy alloy"
    M. Farias et al., J. Manufac. Processes 91 (2023) 149-166 | doi: 10.1016/j.jmapro.2023.02.016
54. "A methodology to generate crystal-based molecular structures for atomistic simulations"
    C.F.A. Negre et al., J. Phys.: Condens. Matt. 35 (2023) 225001 | doi: 10.1088/1361-648X/acc294
55. "Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics"
    Z.C. Meng et al., J. Mater. Science Tech. 156 (2023) 118-128 | doi: 10.1016/j.jmst.2023.01.039
56. "Misorientation and Temperature Dependence of Small Angle Twist Grain Boundaries in Silicon: Atomistic Simulation of Directional Growth"
    W. Wan et al., Cryst. Growth Des. 23 (2023) 2893-2904 | doi: 10.1021/acs.cgd.3c00056
57. "Grain size responsive uniaxial tensile behavior of polycrystalline nanocopper under different temperatures and strain rates"
    R. Kumar et al., Multidiscip. Model. Mater. Struc. 19 (2023) 507-521 | doi: 10.1108/MMMS-09-2022-0187
58. "Inverse Hall–Petch effect in nanocrystalline ice predicted by machine-learned coarse-grained molecular simulations"
    G. Chen et al., J. Micromech. Mol. Phys. 8 (2023) 1-10 | doi: 10.1142/S2424913022500011
59. "Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation"
    Y. Bai et al., Mater. Science Eng. A 871 (2023) 144886 | doi: 10.1016/j.msea.2023.144886
60. "An atomistic study on tensile behaviors of nanocrystalline copper"
    Y. Zhang et al., Phys. Scr. 98 (2023) 045902 | doi: 10.1088/1402-4896/acc1ac
61. "Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys"
    S. Yazdani and V. Vitry, Alloys 2 (2023) 77-88 | doi: 10.3390/alloys2010005
62. "Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning"
    M. Yao et al., Adv. Func. Mater. 33 (2023) 2214696 | doi: 10.1002/adfm.202214696
63. "Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: A molecular dynamics simulation"
    X. Bian et al., J Mater. Res. Tech. 24 (2023) 1177-1189 | doi: 10.1016/j.jmrt.2023.03.067
64. "Structure and mobility of ⟨a⟩-type screw dislocation in presence of H in α-Ti from first-principles"
    Y. Jia et al., Acta Mater. 250 (2023) 118842 | doi: 10.1016/j.actamat.2023.118842
65. "Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al–Mg–Si Alloy"
    S. Kong et al., Phys. Stat. Sol. B (accepted) 2200478 | doi: 10.1002/pssb.202200478
66. "Orientation-dependent ductility and deformation mechanisms in body-centered cubic molybdenum nanocrystals"
    H. Peng et al., J. Mater. Science Tech. 154 (2023) 107-113 | doi: 10.1016/j.jmst.2022.12.062
67. "Microstructure and deformation mechanism of dual-phase Al_0.5CoCrNiFe high-entropy alloy"
    Y.-G. Tong et al., Rare Metals 42 (2023) 2020-2027 | doi: 10.1007/s12598-022-02205-9
68. "Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model"
    Y. Yu and J. Cui, Phys. Scr. 98 (2023) 045704 | doi: 10.1088/1402-4896/acbca8
69. "Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms"
    R. Yang et al., Mater. Science Engin. A 870 (2023) 144880 | doi: 10.1016/j.msea.2023.144880
70. "Defects in Titanium Aluminum Nitride-Based Thin Films"
    J. Salamania, PhD thesis, Linköping University (2023) | doi: 10.3384/9789180750608
71. "Molecular dynamics investigation of loading orientation effect on dynamic behaviors of void in aluminum"
    X. Yang et al., Vacuum 211 (2023) 111967 | doi: 10.1016/j.vacuum.2023.111967
72. "Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires"
    A.S.M. Jannatul Islam et al., Scientific Reports 13 (2023) 3532 | doi: 10.1038/s41598-023-30601-3
73. "Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study"
    F. Gao et al., J. Mater. Eng. Perform. (accepted) | doi: 10.1007/s11665-022-07609-3
74. "Probing the atomic-scale deformation mechanism of single-crystal nanowires coated with a multi-component alloyed shell"
    K. Gan et al., Comput. Mater. Science 220 (2023) 112056 | doi: 10.1016/j.commatsci.2023.112056
75. "Load versus displacement-controlled nanocompression: Insights from atomistic simulations"
    H. Iteney et al., Scripta Mater. 226 (2023) 115245 | doi: 10.1016/j.scriptamat.2022.115245
76. "Probing plastic mechanisms in gradient dual-phase high-entropy alloys under nanoindentation"
    Z. Zhao and J. Liu, J. Alloys Comp. 946 (2023) 169424 | doi: 10.1016/j.jallcom.2023.169424
77. "Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size-Dependent Deformation Twinning in Molybdenum Nanocrystals"
    H. Peng et al., Small 19 (2023) 2206380 | doi: 10.1002/smll.202206380
78. "Triple junction solute segregation in Al-based polycrystals"
    N. Tuchinda and C.A. Schuh, Phys. Rev. Mater. 7 (2023) 023601 | doi: 10.1103/PhysRevMaterials.7.023601
79. "CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment"
    S. Banik et al., npj Comput. Mater. 9 (2023) 23 | doi: 10.1038/s41524-023-00975-z
80. "Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations"
    R. Arifin et al., MRS Commun. 13 (2023) 225-232 | doi: 10.1557/s43579-023-00333-6
81. "Quantitative determination of the generalized stability of Fe-based binary alloys"
    Z. Ding et al., Materialia 28 (2023) 101712 | doi: 10.1016/j.mtla.2023.101712
82. "Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics"
    A.M. Barboza et al., Ingeniería e Investigación 43 (2023) e93635 | doi: 10.15446/ing.investig.93635
83. "Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite"
    N.L. Botha et al., Scientific Reports 13 (2023) 2442 | doi: 10.1038/s41598-022-25723-z
84. "Atomistic insight of torsional behavior of CNT-nanocrystalline Al nanocomposites"
    P.N. Babu et al., Dia. Rel. Mater. 134 (2023) 109768 | doi: 10.1016/j.diamond.2023.109768
85. "Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics"
    F. Junhong and Z. Weiqiang, Phys. Scr. 98 (2023) 035006 | doi: 10.1088/1402-4896/acb17e
86. "Molecular Dynamics Simulation of Ti Metal Cutting Using a TiN:Ag Self-Lubricating Coated Tool"
    V. Lenzi and L. Marques, Materials 16 (2023) 1344 | doi: 10.3390/ma16041344
87. "Part geometry-driven crystallographic texture control in a 3D-printed austenitic steel – a strategy for near-monocrystalline microstructure generation"
    S. Chandra et al., Scripta Mater. 226 (2023) 115255 | doi: 10.1016/j.scriptamat.2022.115255
88. "Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation"
    Y. Hu et al., Philos. Mag. 103 (2023) 749-767 | doi: 10.1080/14786435.2023.2173328
89. "Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy"
    G. Shen et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2022.12.009
90. "ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine"
    S.E. Restrepo and P. Andric, Comput. Mater. Science 218 (2023) 111978 | doi: 10.1016/j.commatsci.2022.111978
91. "Influence of overlap precipitate on the strength–ductility synergy of the Al–10.0Zn–3.0Mg–2.5Cu alloy with a new aging strategy"
    X. Ren et al., J. Mater. Res. Tech. 23 (2023) 2730-2739 | doi: 10.1016/j.jmrt.2023.01.169
92. "Dislocation behavior in initial stage of plastic deformation for CoCrNi medium entropy alloy"
    Z. Jinfei et al., J. Alloys Comp. 943 (2023) 169057 | doi: 10.1016/j.jallcom.2023.169057
93. "Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation"
    J. Chen et al., Appl. Surf. Science 616 (2023) 156545 | doi: 10.1016/j.apsusc.2023.156545
94. "Limitations of meta-atom potential for analyzing dislocation core structure in TWIP steel"
    S.S.R. Pulagram and A. Dutta, Mech. Mater. 178 (2023) 104563 | doi: 10.1016/j.mechmat.2023.104563
95. "Investigation on the mechanical behaviors of porous Al–Mg honeycombs with grain boundary affect zone segregated structure"
    G. Li et al., J. Nanopart. Res. 25 (2023) 23 | doi: 10.1007/s11051-023-05669-7
96. "Experimental and Computational Study of Microstructure of Al₂FeCoNiCu High-Entropy Alloy"
    M.B. Kivy et al., J. Phase Eq. Diff. 44 (2023) 76-85 | doi: 10.1007/s11669-023-01024-4
97. "Atomic-Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15-5 PH Stainless Steel"
    B. Li et al., Steel Res. Int. 94 (2023) 2200509 | doi: 10.1002/srin.202200509
98. "Optimal grain size distribution in gradient nano-grained nickel"
    S. Zhou et al., Vacuum 210 (2023) 111854 | doi: 10.1016/j.vacuum.2023.111854
99. "Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu"
    R. Namakian et al., Comput. Mater. Science 218 (2023) 111971 | doi: 10.1016/j.commatsci.2022.111971
100. "Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni"
     Z. Zhang et al., Mater. Today Commun. 34 (2023) 105414 | doi: 10.1016/j.mtcomm.2023.105414
101. "Molecular dynamics simulations of radiation response of LiAlO₂ and LiAl₅O₈"
     A. Roy et al., J. Nucl. Mater. 576 (2023) 154280 | doi: 10.1016/j.jnucmat.2023.154280
102. "Atomic simulation study on the effect of Y atom and grain boundary on tensile deformation in polycrystalline magnesium alloy"
     W. Mei et al., J. Mater. Res. Tech. 23 (2023) 931-942 | doi: 10.1016/j.jmrt.2023.01.059
103. "Diffusion in undoped and Cr-doped amorphous UO₂"
     M.W. Owen et al., J. Nucl. Mater. 576 (2023) 154270 | doi: 10.1016/j.jnucmat.2023.154270
104. "Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses"
     R.-H. Shi et al., Mater. Today Commun. 34 (2023) 105389 | doi: 10.1016/j.mtcomm.2023.105389
105. "Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility"
     P. Li et al., Phys. Scr. 98 (2023) 025401 | doi: 10.1088/1402-4896/acaeec
106. "Molecular Dynamics Study on Hugoniot State and Mie–Grüneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank"
     L. Yang et al., Materials 16 (2023) 628 | doi: 10.3390/ma16020628
107. "Molecular dynamics analysis of friction damage on nano-twin 6H-SiC surface"
     D. Yu et al., Tribo. Int. 180 (2023) 108223 | doi: 10.1016/j.triboint.2023.108223
108. "Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations"
     S. Vives et al., J. Phys.: Condens. Matt. 35 (2023) 105902 | doi: 10.1088/1361-648X/acadc7
109. "Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects"
     Y. Hu et al., Mater. Chem. Phys. 296 (2023) 127270 | doi: 10.1016/j.matchemphys.2022.127270
110. "A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process"
     X. Zhang et al., J. Mater. Science 58 (2023) 1330-1344 | doi: 10.1007/s10853-022-08065-z
111. "Influence of V addition on the mechanical properties of FeCo alloys: a molecular dynamics study"
     M. Muralles et al., Materialia 27 (2023) 101670 | doi: 10.1016/j.mtla.2022.101670
112. "Precipitation behavior and microstructural evolution during thermo-mechanical processing of precipitation hardened Cu-Hf based alloys"
     Y. Jiang et al., Acta Mater. 245 (2023) 118659 | doi: 10.1016/j.actamat.2022.118659
113. "The Vibrational Entropy Spectra of Grain Boundary Segregation in Polycrystals"
     N. Tuchinda and C.A. Schuh, Acta Mater. 245 (2023) 118630 | doi: 10.1016/j.actamat.2022.118630
114. "Effects of atomic size misfit on dislocation mobility in FCC dense solid solution: Atomic simulations and phenomenological modeling"
     Y. Tian et al., Int. J. Plast. 160 (2023) 103504 | doi: 10.1016/j.ijplas.2022.103504
115. "A molecular dynamics study of laser melting of densely packed stainless steel powders"
     K. Peng et al., Int. J. Mech. Sciences 243 (2023) 108034 | doi: 10.1016/j.ijmecsci.2022.108034
116. "Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al₁₀(CrCoFeNi)₉₀ high-entropy alloy: An atomic study"
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580. "Data on A parametric temperature dependent potential for β-PbF₂: A numerical investigation by molecular dynamics"
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581. "Probing the indentation induced nanoscale damage of rhenium"
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582. "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
583. "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
584. "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
585. "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
586. "Interaction of dislocation with GP zones or θ″ phase precipitates in aluminum: atomistic simulations and dislocation dynamics"
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587. "Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs interfaces: Relation between interfacial structure and plasticity"
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2019

588. "Molecular dynamics simulations of point/line defect structures and oxygen diffusion mechanism in yttrium-doped barium zirconate"
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589. "Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy"
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590. "Enhanced co-deformation of a heterogeneous nanolayered Cu/Ni composite"
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591. "Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu-Ta Alloy"
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592. "Effect of helium on tensile properties of tungsten Σ3{112} symmetrical grain boundary studied by molecular dynamics"
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593. "Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels Effect of Mechanical Deformation"
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594. "Effect of different tensile loading modes on deformation behavior of nanocrystalline copper: atomistic simulations"
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595. "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
596. "Analysis of diamond nanomachining of contact lens polymers using molecular dynamics"
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597. "Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics"
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598. "Intensification of shock damage through heterogeneous phase transition and dislocation loop formation due to presence of pre-existing line defects in single crystal Cu"
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599. "Cyclic Plastic Deformation Response of Nanocrystalline BCC Iron"
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600. "Impact of Grains on Thermal Transport of Polycrystalline Graphene Nanoribbon"
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601. "Molecular dynamics study in the Ce_0.9M_0.1O_1.95 (M=Gd, Sm) doped and co-doped CeO₂ systems: Structure and oxygen diffusion"
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602. "Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction"
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603. "Spectrum of grain boundary segregation energies in a polycrystal"
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604. "Molecular dynamics simulation of structural changes in single crystalline silicon nitride nanomembrane"
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605. "Fast Oxygen Transport in Bottle-like Channels for Y-doped BaZrO₃: A Reactive Molecular Dynamics Investigation"
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606. "Atomistic Study of the Role of Defects on α → ε Phase Transformations in Iron under Hydrostatic Compression"
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607. "Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films"
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608. "Plasticity without dislocations in a polycrystalline intermetallic"
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609. "Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire"
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610. "Molecular dynamics simulations of shock loading of nearly fully dense granular Ni-Al composites "
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611. "Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics"
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612. "Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates"
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613. "Study on Diamond Cutting of Ion Implanted Tungsten Carbide With and Without Ultrasonic Vibration"
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614. "Shift of Creep Mechanism in Nanocrystalline NiAl Alloy"
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615. "Strong strain hardening in ultrafast melt-quenched nanocrystalline Cu: The role of fivefold twins"
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616. "Strengthening of Al-Cu alloys by Guinier-Preston zones: Predictions from atomistic simulations"
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617. "Nanocontacts and Gaussian Filters: Insights into the Idea of Filtering Contact Stress Fields for Removing the Effects of Surface Roughness at the Atomic Scale"
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618. "Resilient Pathways to Atomic Attachment of Quantum Dot Dimers and Artificial Solids from Faceted CdSe Quantum Dot Building Blocks"
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619. "Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation"
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620. "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
621. "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
622. "Molecular Dynamics Investigation of Dislocation Slip in Pure Metals and Alloys"
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623. "Ab Initio Aided Strain Gradient Elasticity Theory in Prediction of Nanocomponent Fracture"
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624. "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
625. "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
626. "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
627. "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
628. "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
629. "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
630. "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
631. "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
632. "Diamond tool wear mode, path and tip temperature distribution considering effect of varying rake angle and d_uncut/R_edge ratio"
     L.N. Abdulkadir and K. Abou-El-Hossein, Surf. Topogr.: Metrol. Prop. 7 (2019) 025011 | doi: 10.1088/2051-672X/ab0fb7
633. "Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression"
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634. "Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study"
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635. "Mechanism of hardening and damage initiation in oxygen embrittlement of body-centred-cubic niobium"
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636. "Nanopores in nanocrystalline gold"
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637. "Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond"
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638. "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
639. "Dislocation dynamics in aluminum containing θ’ phase: Atomistic simulation and continuum modeling"
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640. "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
641. "First-principles study on solute-basal dislocation interaction in Mg alloys"
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642. "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
643. "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
644. "Melting of nanocrystalline gold"
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645. "Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser"
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646. "Molecular adsorption and surface formation reactions of HCl, H₂ and chlorosilanes on Si(100)-c(4×2) with applications for high purity silicon production"
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647. "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
648. "Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds"
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649. "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
650. "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
651. "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
652. "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
653. "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
654. "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
655. "Best practices for foundations in molecular simulations"
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656. "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

657. "Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations"
     A. Rida, PhD Thesis, Univ. Troyes (France)
658. "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
659. "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
660. "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
661. "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
662. "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
663. "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
664. "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
665. "Instabilities of high-speed dislocations"
     J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
666. "Stress-induced hydrogen self-trapping in tungsten"
     R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
667. "Grain Boundary Plays the Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study"
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668. "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
669. "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
670. "First Principles Investigation of HCl, H₂, and Chlorosilane Adsorption on Cu₃Si Surfaces with Applications for Polysilicon Production"
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671. "A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys"
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672. "Generalized Continua Concepts in Coarse-Graining Atomistic Simulations"
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673. "Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation"
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674. "Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation"
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675. "Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper"
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676. "Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment"
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677. "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
678. "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
679. "Molecular dynamics simulations of structural and melting properties of Li₂SiO₃"
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680. "Influence of local stresses on motion of edge dislocation in aluminum"
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681. "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

682. "Stability and kinetics of helium interstitials in boron carbide from first principles"
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683. "Screw dislocation mediated solution strengthening of substitutional α-Ti alloys - First principles investigation"
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684. "Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics"
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685. "Study of the effects of grain size on the mechanical properties of nanocrystalline copper using molecular dynamics simulation with initial realistic samples"
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686. "Modeling defects and plasticity in MgSiO₃ post-perovskite: Part 3 - Screw and edge [001] dislocations"
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687. "Dislocation modelling in Mg₂SiO₄ forsterite: an atomic-scale study based on the THB1 potential"
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688. "Investigation on mechanical properties of polycrystalline W nanowire"
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689. "Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations"
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690. "Mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus"
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2016

691. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
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692. "Simulation of Small Molecules Permeation Through Polymer Matrix"
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693. "Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium"
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694. "Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms"
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695. "From glissile to sessile: Effect of temperature on ⟨110⟩ dislocations in perovskite materials"
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696. "The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO₃ bridgmanite"
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2015

697. "Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields"
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