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!

    2025
  1. "Elastic-phonon softening mediated ferroelectric properties in AlScN: A first-principles study"
    J. Rudresh et al., Comput. Mater. Science 246 (2025) 113478 | doi: 10.1016/j.commatsci.2024.113478
  2. "Enhanced reliability of Cu-Sn bonding through the microstructure evolution of nanotwinned copper"
    X. Jin et al., Acta Mater. 283 (2025) 120524 | doi: 10.1016/j.actamat.2024.120524
  3. "Machine learning assisted crystallographic reconstruction from atom probe tomographic images"
    J.-M. Pu et al., J. Phys. Condens. Matt. 37 (2025) 035901 | doi: 10.1088/1361-648X/ad81a2
  4. "Standard deviation in maximum restoring force controls the intrinsic strength of face-centered cubic multi-principal element alloys"
    F. Shuang et al., Acta Mater. 282 (2025) 120508 | doi: 10.1016/j.actamat.2024.120508
  5. "Effects of heating rate and sintering temperature on the tensile properties of sintered γ-Ti/Al nanoparticle chains"
    H. Zhang et al., J. Phys. D: Appl. Phys. 58 (2025) 035309 | doi: 10.1088/1361-6463/ad8892
  6. "Mechanical and electrochemical characterization of CuAlNi alloys"
    J.-Y. Chen et al., Curr. Appl. Phys. 69 (2025) 8-20 | doi: 10.1016/j.cap.2024.10.008
  7. "Nonequilibrium electronic properties and stability consequences in metallic crystalline binary alloys under ultrafast laser excitation"
    D. Iabbaden et al., J. Alloys Comp. 1010 (2025) 177175 | doi: 10.1016/j.jallcom.2024.177175
  8. "A new mechanism for nucleation of {1122}⟨1123⟩ twinning via interaction of {1121}⟨1126⟩ twin variants in hexagonal close-packed metals"
    Y. Wang et al., Acta Mater. 282 (2025) 120480 | doi: 10.1016/j.actamat.2024.120480
  9. "{2021} Twinning in hexagonal close-packed Re nanocrystals mediated by {1011}|{1010} interfacial facets"
    Y. Chen et al., Acta Mater. 282 (2025) 120445 | doi: 10.1016/j.actamat.2024.120445
  10. "Atomistic study of selenium doping effects on the mechanical properties of zinc-blende and wurtzite CdTe nanowires"
    Md.N. Azad et al., Comput. Mater. Science 246 (2025) 113410 | doi: 10.1016/j.commatsci.2024.113410
  11. "Insight into the mechanism of H2O promoted CaCO3 decomposition in CO2 atmosphere"
    C. Li and X. Guo, Sep. Purif. Technol. 357 (2025) 130067 | doi: 10.1016/j.seppur.2024.130067
  12. "On the capabilities of k-ART over MD for the study of the kinetics of small point defect clusters in α-Fe"
    N. Kvashin et al., J. Nucl. Mater. 603 (2025) 155444 | doi: 10.1016/j.jnucmat.2024.155444
  13. "Interplay between magnetism and short-range order in bcc Fe-V alloys"
    A.V. Verkhovykh et al., Comput. Mater. Science 246 (2025) 113402 | doi: 10.1016/j.commatsci.2024.113402
  14. "In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation"
    B. Zhu et al., Comput. Mater. Science 246 (2025) 113141 | doi: 10.1016/j.commatsci.2024.113341
  15. "Exploring the mechanism of plastic deformation in BCC Mg-Li-Al alloys via Machine learning Molecular dynamics simulations"
    G. Zhang et al., Comput. Mater. Science 246 (2025) 113396 | doi: 10.1016/j.commatsci.2024.113396
  16. "β phase morphology analysis for enhancing friction properties and wear resistance of Ti-6Al-4V alloy"
    T. Si et al., Tribology Int. 201 (2025) 110196 | doi: 10.1016/j.triboint.2024.110196
  17. "Optimizing strength-ductility in NiCoMn medium entropy alloys with atomic-scale rapid composition design"
    Q. Gao et al., J. Mater. Science Tech. 215 (2025) | doi: 10.1016/j.jmst.2024.07.024
  18. "Revealing the intergranular corrosion mechanism of AA5083 alloys through experiments and atomic-scale computation"
    C. Yao et al., J. Mater. Science Tech. 216 (2025) 285-299 | doi: 10.1016/j.jmst.2024.06.055

    19. 2024
  19. "A novel cobweb-like sub-grain structured Al-Cu-Mg alloy with high strength-plasticity synergy"
    Y. Song et al., Int. J. Plast. (accepted) 104178 | doi: 10.1016/j.ijplas.2024.104178
  20. "Molecular Dynamics Study on the Interactions of 1/2[110] Edge Dislocations with Voids and Ni3Al Precipitates in FCC Ni"
    W. Cui et al., Acta Mech. Sol. Sin. (accepted) | doi: 10.1007/s10338-024-00531-2
  21. "Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials"
    O.T. Rettenmaier et al., Modelling Simul. Mater. Sci. Eng. 32 (2024) 085023 | doi: 10.1088/1361-651X/ad801e
  22. "Hierarchically Structured Ceramic Coatings Based on Zirconia and Magnesium Oxide with High Toughness"
    W. Qian et al., Adv. Func. Mater. (accepted) 2418312 | doi: 10.1002/adfm.202418312
  23. "Tailoring strength and ductility in dual-phase high-entropy alloys: Insights from deep learning molecular dynamics simulation on FCC/BCC thickness ratios"
    S.-P. Ju et al., J. Mater. Res. Tech. 33 (2024) 6810-6819 | doi: 10.1016/j.jmrt.2024.11.067
  24. "The Effects of Edge Dislocations on The Corrosion Behavior of Pure Iron in Liquid Lead-Bismuth Eutectic: A Molecular Dynamics Study"
    L. Chen et al., Annals Nucl. Energy 206 (2024) 110644 | doi: 10.1016/j.anucene.2024.110644
  25. "Effect of grain size on tensile deformation behavior of nano-polycrystalline Al and Al–Mg alloys with grain boundary segregation of Mg"
    J. Chen et al., J. Mater. Research Tech. 33 (2024) 6328-6339 | doi: 10.1016/j.jmrt.2024.11.030
  26. "Effect of amorphous layer parameters on tensile behavior of amorphous/crystalline CuZr/Cu composites"
    D.-Q. Doan et al., Mater. Today Commun. 41 (2024) 110887 | doi: 10.1016/j.mtcomm.2024.110887
  27. "Understanding Stacking Fault Tetrahedron Formation in FCC Stainless Steel: A Fusion of Transmission Electron Microscopy, Molecular Dynamics, and Machine Learning"
    P.-D. Lin et al., Int. J. Plast. (accepted) 104157 | doi: 10.1016/j.ijplas.2024.104157
  28. "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials"
    X. Xu et al., Acta Mater. 281 (2024) 120423 | doi: 10.1016/j.actamat.2024.120423
  29. "Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy's compositional space to optimize elasto-plastic properties from molecular dynamics simulations"
    D. Kurunczi-Papp and L. Laurson, Modelling Simul. Mater. Sci. Eng. 32 (2024) 085013 | doi: 10.1088/1361-651X/ad89b3
  30. "Exploring multi-scale damage mechanisms in 8Cr4Mo4V alloy by molecular dynamics simulations and experiments"
    T. Ma et al., Mater. Today Commun. 41 (2024) 110862 | doi: 10.1016/j.mtcomm.2024.110862
  31. "The tensile behaviors of Ag-Cu alloys with different Cu contents: molecular dynamics simulations study"
    Z. Zhang et al., Mater. Today Commun. 41 (2024) 110881 | doi: 10.1016/j.mtcomm.2024.110881
  32. "Effect of Process Parameters on the Agglomeration Behavior and Tensile Response of Graphene Reinforced Magnesium Matrix Composites Based on Molecular Dynamics Model"
    C. Zhao et al., Comput. Model. Engin. Sciences 141 (2024) 2453-2469 | doi: 10.32604/cmes.2024.052723
  33. "High-entropy carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C mechanical properties prediction with the use of machine learning potential"
    N.S. Pikalova et al., Doklady Rossijskoj akademii nauk. 514 (2024) 65-71 | doi: 10.31857/S2686953524010073
  34. "A highly transferable and efficient machine learning interatomic potentials study of α-Fe–C binary system"
    F.-S. Meng et al., Acta Mater. 281 (2024) 120408 | doi: 10.1016/j.actamat.2024.120408
  35. "A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys"
    W.H. Gao et al., Phys. Scr. 99 (2024) 115407 | doi: 10.1088/1402-4896/ad8487
  36. "Grain boundary segregation prediction with a dual-solute model"
    Z. Zhang and C. Deng, Phys. Rev. Mater. 8 (2024) 103605 | doi: 10.1103/PhysRevMaterials.8.103605
  37. "Effect of surface morphology on the deformation mechanism of Cu nanocrystal under cyclic loading at different temperatures: molecular dynamics simulations"
    R. Su et al., Mater. Today Commun. 41 (2024) 110686 | doi: 10.1016/j.mtcomm.2024.110686
  38. "Influence of TiC particle size on microstructural evolution and fracture mechanism of TiC/Al-Cu composites"
    D. Zhao et al., J. Alloys Comp. 1008 (2024) 176763 | doi: 10.1016/j.jallcom.2024.176763
  39. "Atomistic Simulation of the Effect of Twins on the Indentation Behavior of BCC-Fe"
    J. Ren et al., J. of Mater. Engin. Perform. (accepted) | doi: 10.1007/s11665-024-10208-z
  40. "Research on Nanocutting Mechanism of Polycrystalline γ-TiAl Alloy at Different Temperatures"
    P. Zhang et al., Vacuum 230 (2024) 113734 | doi: 10.1016/j.vacuum.2024.113734
  41. "Atomistic Simulation of Self-Diffusion in Nickel Grain Boundaries"
    M.G. Urazaliev et al., Bull. Russ. Acad. Sci. Phys. 88 (2024) 1368-1375 | doi: 10.1134/S1062873824707566
  42. "Gradient structured Al alloy with a synergistic improvement of strength-ductility obtained by friction stir processing"
    W. Qiang et al., Mater. Science Engin. A 916 (2024) 147376 | doi: 10.1016/j.msea.2024.147376
  43. "Phase field modeling for atoms"
    K. Masuda and A.M. Rappe, Phys. Rev. B 110 (2024) 104107 | doi: 10.1103/PhysRevB.110.104107
  44. "Mechanical characterization of nanocrystalline Cu-Ag alloys subjected to shear deformation"
    N. Amigo, Molec. Simul. 50 (2024) 1411-1419 | doi: 10.1080/08927022.2024.2409197
  45. "Dependence of mechanical and surface properties on crystallographic orientation, twin boundaries, and temperature in CoCrFeMn0.3Ni high-entropy alloys"
    L. Wang et al., Mater. Today Commun. 41 (2024) 110517 | doi: 10.1016/j.mtcomm.2024.110517
  46. "Nanostructure and Dislocation Interactions in Refractory Complex Concentrated Alloy: From Chemical Short-Range Order to Nanoscale B2 Precipitates"
    Y. Yao et al., Acta Mater. 281 (2024) 120457 | doi: 10.1016/j.actamat.2024.120457
  47. "Enhanced Mechanical Properties of Ni3Al Composites Reinforced with Single-Walled and Multi-Walled Carbon Nanotubes: An Atomistic Modeling Study"
    U.I. Yankovskaya et al., J. Micromech. Molec. Phys. 9 (2024) 99-105 | doi: 10.1142/S2424913024500139
  48. "A study on the role of construction methods of an edge dislocation on final arrangements of atoms via MD simulations"
    A. Pourattar et al., J. Mater. Res. (accepted) | doi: 10.1557/s43578-024-01451-0
  49. "Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices"
    B. Wang et al., J. Phys. Chem. Lett. 15 (2024) 10384-10391 | doi: 10.1021/acs.jpclett.4c02586
  50. "Nanostructure and Dislocation Interactions in Refractory Complex Concentrated Alloy: From Chemical Short-Range Order to Nanoscale B2 Precipitates"
    Y. Yao et al., Acta Mater. 281 (2024) 120457 | doi: 10.1016/j.actamat.2024.120457
  51. "Structure effect of ENPs on mechanical properties of amorphous CuCo alloys"
    J. Wang et al., J. Appl. Phys. 136 (2024) 145103 | doi: 10.1063/5.0227317
  52. "The effect of V element segregation on the mechanical properties of TC4 titanium alloy welded joint in heat treatment process"
    R. Su et al., J. Mater. Science 59 (2024) 18712-18733 | doi: 10.1007/s10853-024-10278-3
  53. "Influence of grain boundary segregation on the deformation behavior of nanocrystalline Ni50Co50 solid solution alloys investigated by molecular dynamics simulations"
    R. Liu et al., J. Mater. Res. Tech. 33 (2024) 3029-3044 | doi: 10.1016/j.jmrt.2024.10.036
  54. "A “bond-focused” local atomic environment representation for a high throughput solute interaction spectrum analysis"
    T.P. Matson et al., Acta Mater. 278 (2024) 120275 | doi: 10.1016/j.actamat.2024.120275
  55. "First-Principles Study of Sulfur Corrosion Mechanism at Carbon Steel Grain Boundaries"
    T. Hou et al., J. Mater. Engin. Perform. (accepted) | doi: 10.1007/s11665-024-10113-5
  56. "Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches"
    A. Chandran et al., Front. Mater. 11 (2024) 1466793 | doi: 10.3389/fmats.2024.1466793
  57. "Orientation effects on shock-induced plastic deformation in FeNiCoCu high entropy alloy"
    P. Li et al., J. Appl. Phys. 136 (2024) 135902 | doi: 10.1063/5.0231284
  58. "Cutting mechanism of reaction-bonded silicon carbide in laser-assisted ultra-precision machining"
    C. Liu et al., Int. J. Machine Tools Manufac. 203 (2024) 104219 | doi: 10.1016/j.ijmachtools.2024.104219
  59. "Microstructural evolution and mechanical behaviors of rock salt in energy storage: A molecular dynamics approach"
    Z. Zheng et al., Int. J. Rock Mech. Mining Sciences 182 (2024) 105882 | doi: 10.1016/j.ijrmms.2024.105882
  60. "Effect of pre-strain on hydrogen embrittlement of 7075 aluminum alloy and molecular dynamics simulation"
    Y. Wang et al., Int. J. Hydrogen Energy 88 (2024) 626-637 | doi: 10.1016/j.ijhydene.2024.08.496
  61. "Review of molecular dynamics simulations in laser-based micro/nano-fabrication"
    H. Liu et al., Nanoscale (accepted) | doi: 10.1039/D4NR03305A
  62. "Interface diffusion behavior of machining NiFeCo/Cu polycrystalline/single-crystal multilayers"
    Y.-S. Lu et al., J. Manufactur. Processes 127 (2024) 409-420 | doi: 10.1016/j.jmapro.2024.08.007
  63. "Chiroptical detection and mutation analysis of cancer-associated extracellular vesicles using microfluidics with oriented chiral nanoparticles"
    Y.-T. Kang et al., Matter (accepted) | doi: 10.1016/j.matt.2024.09.005
  64. "Atomic-scale insights into the effect of layer thickness ratio on the tensile properties of heterostructured nano-aluminum"
    P. Zhang et al., Mater. Today Commun. 41 (2024) 110535 | doi: 10.1016/j.mtcomm.2024.110535
  65. "Atomic-scale investigation on diffusion mechanism of immiscible Mo/Cu system under different temperatures and electric field"
    Y. Lu et al., Metals Corrosion 59 (2024) 18246-18262 | doi: 10.1007/s10853-024-10257-8
  66. "Influence of surface roughness on the deformation of gold nanoparticles under compression"
    H. Iteney et al., Acta Mater. 281 (2024) 120317 | doi: 10.1016/j.actamat.2024.120317
  67. "Atomistic investigation on the anisotropic elastic and plastic responses of nanotwinned metals"
    L. Sun et al., Mechanics Mater. 199 (2024) 105164 | doi: 10.1016/j.mechmat.2024.105164
  68. "Plastic evolution and phase transition mechanisms in γ-TiAl nano polycrystal by a molecular dynamics simulation"
    L. Li et al., J. Mater. Res. Tech. 33 (2024) 1504-1511 | doi: 10.1016/j.jmrt.2024.09.173
  69. "Automated defect identification in coherent diffraction imaging with smart continual learning"
    O. Yildiz et al., Neural Comput. Applic. (accepted) | doi: 10.1007/s00521-024-10415-8
  70. "Optimizing the thermoelectric performance of n-type PbSe through dynamic doping driven by entropy engineering"
    S. Wu et al., J. Mater. Chem. A 12 (2024) 26013-26024 | doi: 10.1039/D4TA04290E
  71. "Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide"
    C. Tang et al., AIP Advances 14 (2024) 095117 | doi: 10.1063/5.0229132
  72. "Study on the Plastic Deformation Mechanism of Void-Containing Twin-Crystal Magnesium with Symmetric Tilt Grain Boundary Angles"
    Q. Li et al., Cryst. Res. Technol. 59 (2024) 2400119 | doi: 10.1002/crat.202400119
  73. "Atomistic simulations of incident dislocation interactions with nickel grain boundaries"
    D.E. Page et al., Modelling Simul. Mater. Sci. Eng. 32 (2024) 075006 | doi: 10.1088/1361-651X/ad6eab
  74. "Physical mechanism for nanocrystalline NiTi alloy with ultrasmall-sized grains exhibiting one-way shape memory effect without temperature-induced phase transformation"
    Y. Zhang et al., Appl. Surf. Sci. 677 (2024) 161056 | doi: 10.1016/j.apsusc.2024.161056
  75. "Diffusion Coefficients of the Ni-Co-Fe Alloys Studied by Molecular Dynamics Simulation and CALPHAD Assessment"
    Y. Zhang et al., J. Phase Equilib. Diffus. (accepted) 2400350 | doi: 10.1007/s11669-024-01143-6
  76. "Enhancement of Mechanical Properties of NiCo Alloy Induced by Inhomogeneous Gradient of Solute Element Segregation"
    D. Liu et al., Phys. Stat. Sol. B (accepted) 2400350 | doi: 10.1002/pssb.202400350
  77. "Effect of helium bubbles on the mobility of edge dislocations in copper"
    M.T. Hoang et al., Modelling Simul. Mater. Sci. Eng. 32 (2024) 075011 | doi: 10.1088/1361-651X/ad747e
  78. "Comparative Analysis of Irradiation-stimulated Hardening in the Austenite and Ferrite Phases of F321 Stainless Steel"
    P.-D. Lin et al., Acta Mater. 281 (2024) 120409 | doi: 10.1016/j.actamat.2024.120409
  79. "Study on the Plastic Deformation Mechanism of Void-Containing Twin-Crystal Magnesium with Symmetric Tilt Grain Boundary Angles"
    Q. Li et al., Crystal 59 (2024) 2400119 | doi: 10.1002/crat.202400119
  80. "Discerning the duality of H in Mg: H-induced damage and ductility"
    Y. Li et al., Int. J. Plast. 181 (2024) 104084 | doi: 10.1016/j.ijplas.2024.104084
  81. "Impact of local amorphous environment on the diffusion of sodium ions at the solid electrolyte interface in sodium-ion batteries"
    Y. Wang et al., Chinese Chem. Lett. (accepted) 110412 | doi: 10.1016/j.cclet.2024.110412
  82. "Atomistic analysis of the mechanisms underlying irradiation-hardening in Fe–Ni–Cr alloys"
    A. Ustrzycka et al., Int. J. Plast. 182 (2024) 104118 | doi: 10.1016/j.ijplas.2024.104118
  83. "Oxygen ion diffusion in RE3TaO7: Why long-range migration of O2− is prohibited in the defective-fluorite structure?"
    G. Ren et al., Acta Mater. 281 (2024) 120362 | doi: 10.1016/j.actamat.2024.120362
  84. "Temperature-induced structure evolution in monocrystalline and polycrystalline cobalt via molecular dynamics simulations"
    J. Wang et al., Vacuum 230 (2024) 113616 | doi: 10.1016/j.vacuum.2024.113616
  85. "Investigation on the surface damage mechanism of single-crystal γ-TiAl alloy with pore defects based on nanocutting"
    P. Zhang et al., Vacuum 229 (2024) 113613 | doi: 10.1016/j.vacuum.2024.113613
  86. "Non-basal plasticity in the μ-phase at room temperature"
    W. Luo et al., Acta Mater. 277 (2024) 120202 | doi: 10.1016/j.actamat.2024.120202
  87. "Experimental and molecular dynamics study of the hydrogen embrittlement behavior of X52 steel: Analysis of abnormal hydrogen embrittlement susceptibility"
    R. Zhang et al., Int. J. Hydrogen Energy 83 (2024) 987-1002 | doi: 10.1016/j.ijhydene.2024.08.183
  88. "Effects of size and shape of hole defects on mechanical properties of biphenylene: A molecular dynamics study"
    S. Xiao et al., Nanotechnology 35 (2024) 485703 | doi: 10.1088/1361-6528/ad7509
  89. "Effects of bismuth particle inclusions on surface and internal wear of single crystal iron: A molecular dynamics simulation"
    G. Li et al., Micro Nanostr. 193 (2024) 207912 | doi: 10.1016/j.micrna.2024.207912
  90. "Integrated experimental and computational study on the effect of hydrogen in mechanical responses of pure tungsten"
    Y. Oh et al., Acta Mater. 280 (2024) 120341 | doi: 10.1016/j.actamat.2024.120341
  91. "Fundamental influence of irreversible stress–strain properties in solids on the validity of the ramp loading method"
    J. Shen and W. Kang, Matter Radiat. Extremes 9 (2024) 067801 | doi: 10.1063/5.0210797
  92. "Slip to twinning to slip transition in polycrystalline BCC-Fe: Effect of grain size"
    J. Veerababu et al., Physica B: Condens. Matter 694 (2024) 416465 | doi: 10.1016/j.physb.2024.416465
  93. "Highly accurate and efficient potential for bcc iron assisted by artificial neural networks"
    M. Zhang et al., Phys. Rev. B 110 (2024) 054110 | doi: 10.1103/PhysRevB.110.054110
  94. "Mechanical response and grain boundary behavior of (HfNbTaTiZr)C high-entropy carbide ceramics and its constituent binary carbides"
    C. Li et al., Surf. Interf. 52 (2024) 104982 | doi: 10.1016/j.surfin.2024.104982
  95. "Development of a MD-FEM Coupling Analysis Method and Its Application to Nanopolycrystalline Aluminium"
    M. Muramatsu et al., J. Soc. Mater. Science, Japan 73 (2024) 651-657 | doi: 10.2472/jsms.73.651
  96. "Coupling of Piezo/Flexoelectricity and Its Effect on the Band Structure of Wrinkled ZnO Monolayers"
    P. Yin et al., Adv. Func. Mater. (accepted) 2408769 | doi: 10.1002/adfm.202408769
  97. "Damage kinetics in high-temperature irradiated Ni crystals"
    C. Mieszczynski et al., Appl. Surf. Science 676 (2024) 160991 | doi: 10.1016/j.apsusc.2024.160991
  98. "Triple Junction Excess Energy in Polycrystalline Metals"
    N. Tuchinda and C.A. Schuh, Acta Mater. 279 (2024) 120274 | doi: 10.1016/j.actamat.2024.120274
  99. "Investigation on the room temperature compressive creep behavior of TC4 titanium alloy joints with vacuum electron beam welding"
    Y. Yan et al., Solid State Commun. 391 (2024) 115641 | doi: 10.1016/j.ssc.2024.115641
  100. "Non-basal plasticity in the μ-phase at room temperature"
    W. Luo et al., Acta Mater. 277 (2024) 120202 | doi: 10.1016/j.actamat.2024.120202
  101. "Nanocrystalline tungsten at high radiation exposure"
    P.-W. Ma et al., Phys. Rev. Mater. 8 (2024) 083601 | doi: 10.1103/PhysRevMaterials.8.083601
  102. "Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study"
    P. Li et al., Modelling Simul. Mater. Sci. Eng. 32 (2024) 065030 | doi: 10.1088/1361-651X/ad691c
  103. "Exploring defect behavior in helium-irradiated single-crystal and nanocrystalline 3C-SiC at 800°C: A synergy of experimental and simulation techniques"
    Z. Wang et al., Acta Mater. 279 (2024) 120281 | doi: 10.1016/j.actamat.2024.120281
  104. "Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning"
    S. Pathrudkar et al., npj Comput. Mater. 10 (2024) 175 | doi: 10.1038/s41524-024-01305-7
  105. "Effect of alloying element content, temperature, and strain rate on the mechanical behavior of NbTiZrMoV high entropy alloy: A molecular dynamics study"
    Md.R. Islam et al., Mater. Today Commun. 40 (2024) 110071 | doi: 10.1016/j.mtcomm.2024.110071
  106. "Generating proton-disordered ice configurations using orientational simulated annealing"
    V.F. Cândido et al., J. Chem. Phys. 161 (2024) 066101 | doi: 10.1063/5.0220111
  107. "Lattice distortion enabling enhanced strength and plasticity in high entropy intermetallic alloy"
    H. Wang et al., Nature Commun. 15 (2024) 6782 | doi: 10.1038/s41467-024-51204-0
  108. "Multi-scale simulation and microstructure characteristics of TC4 ELI/Al 6013 plates by explosive welding"
    J. Zhou et al., J. Manufact. Processes 124 (2024) 1180-1192 | doi: 10.1016/j.jmapro.2024.07.014
  109. "Mechanical response and plastic deformation in single- and dual-phase polycrystalline FeNiAl alloys: molecular dynamics analysis"
    J. Ren et al., J. Mater. Science 59 (2024) 14405-14419 | doi: 10.1007/s10853-024-09704-3
  110. "Uniaxial tensile behaviors and Hall-Petch relationship of polycrystalline 316LN stainless steel via molecular dynamics simulation"
    C. Hong et al., Compt. Mater. Science 244 (2024) 113195 | doi: 10.1016/j.commatsci.2024.113195
  111. "Enhancing the stretchability of two-dimensional materials through kirigami: a molecular dynamics study on tungsten disulfide"
    K. Dey et al., RSC Adv. 14 (2024) 24483-24491 | doi: 10.1039/D4RA04814H
  112. "Phase transformation behavior and mechanical properties of NiTi shape memory alloys fabricated by directed laser deposition"
    G. Ma et al., Mater. Science Engin. A 908 (2024) 146693 | doi: 10.1016/j.msea.2024.146693
  113. "Atomic resolution coherent x-ray imaging with physics-based phase retrieval"
    J. Meziere et al., npj Comput. Mater. 10 (2024) 167 | doi: 10.1038/s41524-024-01340-4
  114. "Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference"
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