Atomsk

The Swiss-army knife of atomic simulations

Citations

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!

    2022
  1. "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
  2. "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
  3. "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
  4. "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
  5. "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
  6. 2021
  7. "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 (2021) | doi: 10.1080/14786435.2021.1988173
  8. "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
  9. "Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing"
    A.K. Hoshiar et al., Nanomat. 11 (2021) 2754 | doi: 10.3390/nano11102754
  10. "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
  11. "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. (2021) | doi: 10.2320/jinstmet.J2021034
  12. "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
  13. "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. (accepted) | doi: 10.1016/j.cap.2021.08.011
  14. "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
  15. "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
  16. "Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields"
    K. Kuppart et al., Micromachines 12 (2021) 1178 | doi: 10.3390/mi12101178
  17. "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
  18. "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
  19. "Bauschinger Effect Analysis in Polycrystalline Copper: an Atomistic Simulation"
    A. Rajput and S.K. Paul, Trans. Ind. Nat. Acad. Engin. (accepted) | doi: 10.1007/s41403-021-00266-3
  20. "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
  21. "Grain boundary relaxation in doped nano-grained aluminum"
    W. Ye et al., Materials Today 29 (2021) 102808 | doi: 10.1016/j.mtcomm.2021.102808
  22. "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
  23. "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
  24. "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
  25. "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
  26. "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
  27. "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
  28. "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
  29. "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
  30. "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
  31. "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
  32. "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
  33. "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
  34. "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
  35. "Molecular Origins of Deformation in Amorphous Methane Hydrates"
    P. Cao, J. Phys. Chem. B 125 (2021) 9811-9823 | doi: 10.1021/acs.jpcb.1c03777
  36. "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
  37. "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
  38. "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
  39. "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
  40. "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
  41. "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
  42. "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
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "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
  51. "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
  52. "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
  53. "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
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "Local damage in grain boundary stabilized nanocrystalline aluminum"
    W. Ye et al., Mater. Lett. 300 (2021) 130153 | doi: 10.1016/j.matlet.2021.130153
  60. "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
  61. "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
  62. "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
  63. "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
  64. "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
  65. "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
  66. "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
  67. "Computational Study on Surface Bonding Based on Nanocone Arrays"
    X. Song et al., Nanomater. 11 (2021) 1369 | doi: 10.3390/nano11061369
  68. "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
  69. "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
  70. "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
  71. "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
  72. "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
  73. "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
  74. "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
  75. "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
  76. "Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars"
    X. Xu et al., Molecules 26 (2021) 2606 | doi: 10.3390/molecules26092606
  77. "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
  78. "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
  79. "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
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "Spin-lattice model for cubic crystals"
    P. Nieves et al., Phys. Rev. B 103 (2021) 094437 | doi: 10.1103/PhysRevB.103.094437
  86. "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
  87. "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
  88. "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
  89. "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
  90. "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
  91. "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
  92. "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
  93. "Mechanical creep instability of nanocrystalline methane hydrates"
    P. Cao et al., Phys. Chem. Chem. Phys. 23 (2021) 3615-3626 | doi: 10.1039/D0CP05896C
  94. "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
  95. "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
  96. "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
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "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
  103. "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
  104. "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
  105. "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
  106. "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
  107. "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
  108. "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
  109. "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
  110. "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
  111. "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
  112. "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
  113. "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
  114. "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
  115. "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
  116. "Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process"
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