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!

    2026
  1. "Molecular dynamics simulation and polishing experimental investigation of CVD micro-edge diamond powders"
    D. Liu et al., J. Manufac. Proc. 159 (2026) 396-408 | doi: 10.1016/j.jmapro.2026.01.054
  2. "Revealing hydrogen dynamics and embrittlement resistance in Cu-modified Al-Sc alloys using machine learning potential"
    Y. Ji et al., Mater. Lett. 409 (2026) 140170 | doi: 10.1016/j.matlet.2026.140170
  3. "Design Charged Edge Dislocations Toward High Performance Thermoelectrics"
    S. Han et al., Adv. Func. Mater. (accepted) | doi: 10.1002/adfm.202532103
  4. "Predicting interfacial morphology and strengthening mechanisms in HEA–Al composites"
    J.J. Pais Pereda et al., J. Mater. Sci. (accepted) | doi: 10.1007/s10853-026-12303-z
  5. "High-pressure behavior of energetic metal-organic frameworks: A first-principles study"
    M. Erkartak, Comput. Mater. Science 263 (2026) 114440 | doi: 10.1016/j.commatsci.2025.114440
  6. "Study on the self-healing of single-crystal tungsten with void defect under tension-compression fatigue loading"
    X. Xu et al., Int. J. Refrac. Metals Hard Mater. 135 (2026) 107559 | doi: 10.1016/j.ijrmhm.2025.107559
  7. "Atomic surface of AlSi10Mg produced by novel green chemical mechanical polishing using hybrid abrasives and material removal mechanism elucidated by nanoscratching"
    Z. Wang et al., Tribol. Int. 214 (2026) 111310 | doi: 10.1016/j.triboint.2025.111310
  8. "Stress-induced amorphization as a transformation plasticity mechanism demonstrated in forsterite"
    J. Furstoss et al., Communications Materials 7 (2026) 27 | doi: 10.1038/s43246-025-01038-0
  9. "Oxygen vacancy diffusion in davemaoite (CaSiO3 perovskite): Implications for the redox equilibrium and the electrical conductivity of Earth’s lower mantle"
    M. Schulze and G. Steinle-Neumann, Earth Planet. Science Lett. 679 (2026) 119861 | doi: 10.1016/j.epsl.2026.119861
  10. "A Neural Network-Based Numerical Approach for X-Ray Diffraction Analysis: Application to Spinel Materials"
    I. Dhifallah and B. Askri, X-Ray Spectrometry (accepted) | doi: 10.1002/xrs.70080
  11. "Architecting Ta-V-enriched local chemical ordering for strength-ductility synergy in multi-principal element alloys"
    Z. Li et al., Acta Mater. 307 (2026) 121960 | doi: 10.1016/j.actamat.2026.121960
  12. "Strengthening mechanism of nano-twinned Cu-Ag polycrystalline alloys: based on molecular dynamics"
    P. Li and C. Ding, J. Mater. Science (accepted) | doi: 10.1007/s10853-026-12203-2
  13. "Solute co-segregation mechanisms at low-angle grain boundaries in magnesium: A combined atomic-scale experimental and modeling study"
    R. Pei et al., Acta Mater. 306 (2026) 121947 | doi: 10.1016/j.actamat.2026.121947
  14. "Size-Dependent Tensile Behavior of Nanocrystalline HfNbTaTiZr High-Entropy Alloy: Roles of Solid-Solution and Local Chemical Order"
    Y. Wu et al., Int. J. Plast. (accepted) 104626 | doi: 10.1016/j.ijplas.2026.104626
  15. "Twin-type dependent deformation mechanism in nano-twinned titanium: a molecular dynamics simulation study"
    H. Yang et al., Mol. Simul. (accepted) | doi: 10.1080/08927022.2026.2617444
  16. "Analysis of mechanical properties in lead-free solders subjected to flash aging"
    Md N. Islam et al., Mater. Adv. (accepted) | doi: 10.1039/D5MA01436K
  17. "Dynamic compression and spallation behavior of NbTaTiVZr high-entropy alloy"
    J.G. Callanan et al., J. Appl. Phys. 139 (2026) 045102 | doi: 10.1063/5.0304035
  18. "Stress-induced ductile-to-brittle transition of metallic materials: Atomistic simulations and a unified criterion"
    X. Li et al., J. Appl. Phys. 139 (2026) 013108 | doi: 10.1063/5.0299982
  19. "Investigation of tensile deformation mechanisms and grain misorientation effects in Ni via molecular dynamics simulations"
    K. Zhang et al., J. Mater. Science 61 (2026) 4795-4810 | doi: 10.1007/s10853-026-12183-3
  20. "Mechanistic insights into dislocation-void interactions in high-entropy alloys via molecular dynamics simulations"
    P.D. Lin et al., J. Mater. Science Tech. 269 (2026) 68-77 | doi: 10.1016/j.jmst.2026.01.015
  21. "Twin boundary and grain boundary governed martensitic transformation in additively manufactured 316L stainless steel: Characterization-informed atomistic simulation study"
    Y. Zhu et al., Sci. China Phys. Mech. Astron. 69 (2026) 224611 | doi: 10.1007/s11433-025-2805-0
  22. "Microstructure after quenching and precipitation behavior during tempering in Fe–Cu–Ni–Al steels"
    N. Qiu et al., Mater. Carac. 232 (2026) 116012 | doi: 10.1016/j.matchar.2026.116012
  23. "Evaluation of mechanical properties and frictional behavior of graphene-reinforced platinum nanocomposites using MD simulations"
    M.D. Al Amin et al., J. Mater. Science 61 (2026) 4401-4422 | doi: 10.1007/s10853-025-12113-9
  24. "Towards the Ultimate Strength of Medium-Entropy Alloys Through Pulsed Lasers"
    S.S. Tavares et al., Adv. Func. Mater. (accepted) e27395 | doi: 10.1002/adfm.202527395
  25. "Superionic Transition-Induced Diffusional Creep Behavior Transitions in Nanocrystalline (U1−x,Thx)O2 Nuclear Fuels"
    F. Zhuang et al., Acta Mech. Solida Sin. (accepted) | doi: 10.1007/s10338-025-00696-4
  26. "Strengthening mechanism of CoCrFeMnNi high-entropy alloys with dual-gradient nanostructures: Grain size and twin boundary spacing"
    X. Yang et al., Mech. Mater. 215 (2026) 105603 | doi: 10.1016/j.mechmat.2026.105603
  27. "Crystallographic microstructure engineering for artificial solid electrolyte interphases toward stable zinc electrode"
    H. Cao et al., Nature Communications (accepted) | doi: 10.1038/s41467-025-68212-3
  28. "Damage behavior of He-irradiated sintered SiC at high temperatures"
    J. Zhang et al., J. Nucl. Mater. 612 (2026) 155839 | doi: 10.1016/j.jnucmat.2025.155839
  29. "Unveiling Superior Ductility in Refractory High Entropy Alloy through Preexisting {112}⟨111⟩ Twins and Novel Rotational Twinning Dynamics"
    Z. Li et al., Acta Mater. 306 (2026) 121919 | doi: 10.1016/j.actamat.2026.121919
  30. "Atomic mechanisms of Cu–Cu low-temperature bonding dominated by plastic deformation"
    J. Fan et al., Appl. Surf. Science 726 (2026) 165904 | doi: 10.1016/j.apsusc.2026.165904
  31. "Effect of ice nucleating proteins on the structure-property relationships of ice: A molecular dynamics study"
    A.K. Shargh et al., J. Chem. Phys. 164 (2026) 024106 | doi: 10.1063/5.0304550
  32. "Composition-dependent dislocation mobility in FeNiCrCoCu high-entropy alloys based on atomistic simulations and machine learning analysis"
    J. Zhang and Y. Zhang, npj Comput. Mater. (accepted) | doi: 10.1038/s41524-025-01942-6
  33. "Molecular dynamics study of grain size effect on the deformation behavior of polycrystal magnesium under compression"
    X. Tang et al., J. Mater. Sci. 61 (2026) 3935-3948 | doi: 10.1007/s10853-025-12120-w
  34. "Effect of Fe-Ni-Al content on mechanical responses and deformation mechanisms of Fe-Ni-Cr-Co-Al high-entropy alloys: insights from molecular dynamics simulation and machine learning"
    M. Zaenudin et al., J. Eng. Appl. Sci. 73 (2026) 6 | doi: 10.1186/s44147-025-00868-6
  35. "Effects of CVD diamond orientation and grain boundaries on amount of laser ablation"
    K. An et al., Appl. Phys. A 132 (2026) 58 | doi: 10.1007/s00339-025-09196-1
  36. "Crystallographic control of hydrogen ingress in bcc-iron: Insights from ab initio simulations"
    L. Meier et al., Int. J. Hydrog. Energy 201 (2026) 152840 | doi: 10.1016/j.ijhydene.2025.152840
  37. "High-pressure behavior of energetic metal-organic frameworks: A first-principles study"
    M. Erkartal, Comput. Mater. Science 263 (2026) 114440 | doi: 10.1016/j.commatsci.2025.114440
  38. "Growth selection of deformation twins in hexagonal titanium"
    B.R. Sudhalkar et al., Int. J. Plast. 196 (2026) 104574 | doi: 10.1016/j.ijplas.2025.104574
  39. "Multi-scale insights into Ti(C,N)-reinforced CoCr0.5FeNiTi0.2 high-entropy alloys via in-situ synthesis microstructural evolution and strengthening mechanisms"
    J. Zhang et al., Mater. Science Engin. A 951 (2026) 149587 | doi: 10.1016/j.msea.2025.149587
  40. "Point defect segregation at edge dislocations in α-Fe studied by kinetic activation-relaxation technique"
    N. Kvashin et al., J. Nucl. Mater. 622 (2026) 156436 | doi: 10.1016/j.jnucmat.2026.156436
  41. "Creep constitutive model for FeCrAl alloy cladding tube: experiments and molecular dynamics simulations"
    H. Yao et al., J. Nucl. Mater. 623 (2026) 156433 | doi: 10.1016/j.jnucmat.2025.156433
  42. "Thermo-mechanical scratching behavior and microstructural evolution in polycrystal AuPt alloys"
    G. Luo et al., Tribol. Int. 217 (2026) 111665 | doi: 10.1016/j.triboint.2026.111665
  43. "Dislocation Transmission Across Tilt Low-Angle Grain Boundaries in BCC Fe: The Role of Elastic Interactions"
    S. Zhang et al., Acta Mater. 306 (2026) 121899 | doi: 10.1016/j.actamat.2026.121899
  44. "Dislocation regulation through pulsed electric current making degraded pressure vessel steel’s performance regeneration"
    X. Huang et al., Mater. Today Commun. 50 (2026) 114344 | doi: 10.1016/j.mtcomm.2025.114344
  45. "Atomistic insights into Cu segregation effects on irradiation-induced defect dynamics in medium-entropy alloys"
    K.T. Rahman et al., Modelling Simul. Mater. Sci. Eng. 34 (2026) 015013 | doi: 10.1088/1361-651X/ae2f78
  46. "Spectral sampling of boron diffusion in Ni alloys: Cr and Mo effects on bulk and grain boundary transport"
    T.D. Doležal et al., Acta Mater. 305 (2026) 121841 | doi: 10.1016/j.actamat.2025.121841
  47. "Machine learning interatomic potential reveals hydrogen embrittlement origins at general grain boundaries in α-iron"
    K. Ito et al., Communications Materials 7 (2026) 30 | doi: 10.1038/s43246-025-01042-4
  48. "Enhancing fatigue performance of TNM Alloy via electroshock energy-induced heterogeneous interface reconfiguration"
    S.-L. Guo et al., J. Mater. Science Tech. 267 (2026) 162-183 | doi: 10.1016/j.jmst.2025.12.036
  49. "A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb45Ta25Ti15Hf15"
    W. Wang et al., Mater. Design 261 (2026) 115368 | doi: 10.1016/j.matdes.2025.115368
  50. "Atomistic insights into grain size and vacancy effects on the mechanical behavior of monolayer GaN"
    A. Hossain et al., Micro Nanostr. 211 (2026) 208531 | doi: 10.1016/j.micrna.2025.208531
  51. "Atomic-Scale Mechanisms of Material Removal and Microstructural Evolution During Nanocutting of Al80Ti(20−x)Nix alloys: A Molecular Dynamics Study"
    P. Zhang et al., J. Mater. Engin. Perform. (accepted) | doi: 10.1007/s11665-025-13018-z
  52. "Normal Stress-Dependent Shear Behavior of Typical Cubic Covalent Crystals"
    L. Hu et al., J. Phys. Chem. C 130 (2026) 767-777 | doi: 10.1021/acs.jpcc.5c07206
  53. "Mechanistic insights into Fe–Al–Cr alloy design: a molecular dynamics study on elemental alloying, grain size optimization, and temperature-dependent deformation"
    Z. Wang et al., Modelling Simul. Mater. Sci. Eng. 34 (2026) 015003 | doi: 10.1088/1361-651X/ae269e
  54. "Orientation-Dependent Phase Transformation Pathways Enabling Superior Superelastic and Elastocaloric Performance of NiTi Alloys"
    J. Lu et al., Advanced Science (accepted) e19606 | doi: 10.1002/advs.202519606
  55. "Multi-agentic AI framework for end-to-end atomistic simulations"
    A. Vriza et al., Digital Discovery 5 (2026) 440-452 | doi: 10.1039/D5DD00435G
  56. "Tailoring the Fracture Toughness of Fluorite-type Rare-earth Tantalates: from Atomic Scale Fracture Mechanism to Bond-Mediated Toughening Design"
    G. Ren et al., Acta Mater. 304 (2026) 121820 | doi: 10.1016/j.actamat.2025.121820
  57. "Migration mechanisms of BCC vanadium grain boundaries under temperature gradients: insights from molecular dynamics on structural differences and thermal effects"
    Z. Wang et al., J. Mol. Model. 32 (2026) 14 | doi: 10.1007/s00894-025-06568-5
  58. "Atomic-scale study on the deformation mechanism and mechanical properties of single-crystal diamond (100) using nanoindentation"
    W. Qu et al., Diamond Rel. Mater. 161 (2026) 113163 | doi: 10.1016/j.diamond.2025.113163
  59. "Recycling aluminum wastewater into hydrothermally stable mesoporous Al2O3·xSiO2 via silicon-incorporated pore modulation"
    H. Chen et al., J. Envir. Chem. Engin. 14 (2026) 120599 | doi: 10.1016/j.jece.2025.120599
  60. "Molecular dynamics study on homogeneous and heterogeneous nanostructuring in massive nitrogen supersaturation into FCC-structured iron"
    A. Farghali et al., Res. Mater. 29 (2026) 100846 | doi: 10.1016/j.rinma.2025.100846
  61. "Heterogeneity-induced ductile–brittle transition behavior in negative rake angle cutting of Al/SiCp composites"
    W. Sun et al., J. Mater. Proc. Tech. 348 (2026) 119177 | doi: 10.1016/j.jmatprotec.2025.119177
  62. "Microstructural regulation and enhancement of mechanical properties in electrodeposited nanocrystalline FCC multi-principal element alloys through Mo alloying"
    Z. Li et al., J. Alloys Comp. 1050 (2026) 185493 | doi: 10.1016/j.jallcom.2025.185493
  63. "Tailoring precipitates for enhanced hydrogen trapping in aluminum alloys"
    Y. Ji et al., Nature Communications 17 (2026) 279 | doi: 10.1038/s41467-025-66998-w
  64. "Development of a force-matched embedded-atom method (EAM) potential for rhodium-barium alloy system"
    S. Mukhopadhyay et al., Philos. Mag. (accepted) | doi: 10.1080/14786435.2025.2570919
  65. "Grain boundary segregation of Al alters alloy deformation behavior"
    W. Zhang et al., Mod. Phys. Lett. B 40 (2026) 2650009 | doi: 10.1142/S0217984926500090
  66. "Improving the fatigue properties of a titanium alloy by inducing serrated grain boundaries with low stress concentration under electromagnetic shock"
    F. Wang et al., Int. J. Fatigue 205 (2026) 109416 | doi: 10.1016/j.ijfatigue.2025.109416
  67. "Interface characteristics of microporous Al-Cr diffusion layers to improve wear resistance of Ti-6Al-4V"
    N. Li et al., Tribol. Int. 215 (2026) 111497 | doi: 10.1016/j.triboint.2025.111497
  68. "Deformation of Titanium Nanoparticles: A Study Using In Situ TEM Compression and Molecular Dynamics"
    L. Bajtošová et al., Mater. Science Engin. A 950 (2026) 149473 | doi: 10.1016/j.msea.2025.149473
  69. "Molecular dynamics simulation of nanocutting mechanisms in NiTi shape memory alloys: influence of crystal orientation on machining behavior"
    P. Zhang et al., J. Braz. Soc. Mech. Sci. Eng. 48 (2026) 12 | doi: 10.1007/s40430-025-06004-y
  70. "Molecular dynamics based nano-structural failure evaluation of the effect of grain size in CoCrCuFeNi high-entropy alloy at high temperature"
    C. Park et al., Engin. Fail. Analysis 184 (2026) 110351 | doi: 10.1016/j.engfailanal.2025.110351
  71. "Molecular insights of acoustic softening mechanism in ultrasonic vibration-assisted tensile deformation of SiC/Al composites"
    B. An et al., Mech. Mater. 212 (2026) 105539 | doi: 10.1016/j.mechmat.2025.105539
  72. "High-temperature corrosion mechanism of ferritic stainless steel in steam-hydrogen atmosphere for solid oxide electrolysis cell based on reactive force field method"
    E. Wang et al., Fuel 407 (2026) 137299 | doi: 10.1016/j.fuel.2025.137299
  73. "Effect of CaO on the reaction between NH3 and NO under high-temperature reducing atmosphere in cement kilns: An experimental and simulation study"
    M. Jia et al., Fuel 407 (2026) 137325 | doi: 10.1016/j.fuel.2025.137325
  74. "Nanoscale Strain Evolution and Grain Boundary-Mediated Defect Sink Behavior in Irradiated SiC: Insights from N-PED and DFT"
    N. Daghbouj et al., Acta Mater. 303 (2026) 121739 | doi: 10.1016/j.actamat.2025.121739
  75. "Enhancing oxidation resistance of Cu thin film through grain size reduction"
    Y. Fang et al., Acta Mater. 302 (2026) 121676 | doi: 10.1016/j.actamat.2025.121676
  76. "A machine-learning interatomic potential for Si-C-N-H with application to polymer-to-ceramic processing of polysilazanes"
    S. Haseen and P. Kroll, J. Amer. Ceram. Soc. 109 (2026) e70392 | doi: 10.1111/jace.70392
  77. "Deformation Behavior Study of Single Crystal BaPt2 Compound Using Parameterized Embedded-Atom Method Potential—Part 1: Tensile and Creep Characteristics"
    S. Mukhopadhyay et al., J. Engin. Mater. Technol. 148 (2026) 021004 | doi: 10.1115/1.4070121
  78. "Molecular dynamics study of grain size effects on interfacial voids in Cu-Cu diffusion bonding"
    J. Park et al., Appl. Surf. Science 720 (2026) 165145 | doi: 10.1016/j.apsusc.2025.165145
  79. "In-situ quantitative investigations of differential mobilities of edge and screw pyramidal dislocations in magnesium"
    F. Liu et al., Acta Mater. 302 (2026) 121630 | doi: 10.1016/j.actamat.2025.121630
  80. "Molecular dynamics simulation study on thermophysical properties of carbon nanotube-enhanced lithium fluoride as a high-temperature phase change material"
    A.M.R. Abdi et al., Int. J. Heat Mass Transf. 255 (2026) 127877 | doi: 10.1016/j.ijheatmasstransfer.2025.127877
  81. "Enhanced dynamic shear properties of FeNiCoAl-based high-entropy alloy by activation of partial-related structures"
    A. Huang et al., J. Mater. Sci. Tech. 257 (2026) 115-126 | doi: 10.1016/j.jmst.2025.07.072
  82. "Atomistic study of phase transformation and plastic behaviors of gradient nanocrystalline NiTi shape memory alloy"
    X. Zhu et al., Eur. J. Mech. A 115 (2026) 105838 | doi: 10.1016/j.euromechsol.2025.105838
  83. "Spectral analysis of light interstitial segregation energies in Ni: The role of local Cr coordination for boron and carbon"
    T.D. Doležal et al., Scripta Mater. 271 (2026) 116974 | doi: 10.1016/j.scriptamat.2025.116974
  84. "Molecular Dynamics Study on Rotation-Assisted Nanocrystalline Grinding of Gallium Nitride/Aluminum Nitride Layered Heterostructures"
    M. Gong et al., Adv. Theory Simul. 9 (2026) e01261 | doi: 10.1002/adts.202501261
  85. "Comparison of Voronoi Tessellation-Derived and Molecular Dynamics-Derived Atomistic Models of Polycrystalline Titania: A Computational Study of Structures, Band Structures, and Mechanical Properties"
    T. Akamoto et al., Adv. Theory Simul. 9 (2026) e01245 | doi: 10.1002/adts.202501245
    86. 2025
  86. "High-temperature deformation behavior of Co-free nonequiatomic CrMnFeNi alloy"
    F.J. Dominguez-Gutierrez et al., Phys. Rev. Mater. 9 (2025) 123607 | doi: 10.1103/gflg-2wmy
  87. "Work hardenable intermetallics at room temperature enabled by pre-existing dislocations and interfaces"
    K. Xu e al., Acta Mater. 299 (2025) 121447 | doi: 10.1016/j.actamat.2025.121447
  88. "Evaporation Behavior of Water in Confined Nanochannels Using Molecular Dynamics Simulation"
    S. Yesudasan e al., J. Nucl. Eng. 6 (2025) 43 | doi: 10.3390/jne6040043
  89. "Unveiling the structure and interactions of silicene grown on MoS2: insights from hybrid molecular dynamics simulations"
    A.M. Barboza e al., Struct. Science Cryst. Eng. Mater. 81 (2025) 533-539 | doi: 10.1107/S2052520625009187
  90. "Molecular dynamics study of structural, lattice and mechanical deformation characteristics in a hybrid AA5052 alloy"
    D. Nguyen Trong and Ş. Ţălu, Int. J. Mod. Phys. B 39 (2025) 2550291 | doi: 10.1142/S0217979225502911
  91. "The Realization of Synergistic Strength-Plasticity Effect for NiAl Nanocrystal by Modulating Twin and Grain Boundary"
    X. Tang et al., J. Phys. Chem. B 129 (2025) 13039-13052 | doi: 10.1021/acs.jpcb.5c07069
  92. "Compression-Induced Lattice Tilting Quenches Ion Migration at Metal Halide Perovskite Grain Boundaries: A Machine Learning Molecular Dynamics Study"
    M.R. Samatov et al., J. Phys. Chem. Lett. 16 (2025) 13068-13074 | doi: 10.1021/acs.jpclett.5c03637
  93. "Tailoring dual-scale heterogeneous structures in Ti-10Mo-8V-1Fe-3.5Al alloy via duplex aging: Achieving synergistic enhancement of strength and ductility"
    X. Kang et al., Prog. Nat. Science Mater. Int. 35 (2025) 1193-1201 | doi: 10.1016/j.pnsc.2025.11.008
  94. "Enhanced interfacial thermal conductance across Si/defected SiC interface"
    K.S. Sekerbayev et al., Appl. Phys. Lett. 127 (2025) 262203 | doi: 10.1063/5.0304881
  95. "Quantum statistical theory of dislocation mobility in discrete lattices"
    B.G. Lerma, Phys. Rev. Materials 9 (2025) 123605 | doi: 10.1103/zzct-418n
  96. "Revealing phonon signature of dislocations in silicon carbide using machine-learning interatomic potential"
    M. Cheng et al., Appl. Phys. Lett. 127 (2025) 242102 | doi: 10.1063/5.0298852
  97. "Molecular dynamics study on the strain rate sensitivity of biphasic fully lamellar TiAl polycrystalline alloys with phase/grain boundary composite structures"
    W. Zhou et al., Phys. Scr. 100 (2025) 125405 | doi: 10.1088/1402-4896/ae26e5
  98. "Investigation on the tensile properties of nanocrystalline NiFeCrCoMn high-entropy alloy containing prefabricated crack"
    J. Xu et al., AIP Advances 15 (2025) 125216 | doi: 10.1063/5.0291420
  99. "Atomistic simulations of tensile responses in polycrystalline HCP CoCrFeMnNi high-entropy alloys"
    X. Liu and K. Xie, Phys. Scr. 100 (2025) 125407 | doi: 10.1088/1402-4896/ae24f1
  100. "The influence of periodic wavy interfaces on the mechanical properties of Cu/Ta nanomultilayers"
    K. Dai et al., J. Appl. Phys. 138 (2025) 215103 | doi: 10.1063/5.0300641
  101. "Wear Behavior of CoCrNi Medium Entropy Alloy: A Comparison Between Casting and Laser Powder Bed Fusion Fabrication"
    Y. Liang et al., J. Alloys Comp. 1049 (2025) 185307 | doi: 10.1016/j.jallcom.2025.185307
  102. "In Situ TEM and Molecular Dynamics Investigation of Grain Growth in Nanocrystalline Cu Nanoparticles"
    L. Bajtošová et al., Manufac. Tech. 25 (2025) 576-581 | doi: 10.21062/mft.2025.072
  103. "Mechanical amorphization of glass-forming systems induced by oscillatory deformation: The energy absorption and efficiency control"
    B. Shang et al., Acta Mater. 301 (2025) 121521 | doi: 10.1016/j.actamat.2025.121521
  104. "Unveiling temperature-driven deformation mechanisms in AuPt20 nano-polycrystalline alloys through integrated molecular dynamics and experimental analysis"
    P. Li et al., Mater. Today Commun. 49 (2025) 113962 | doi: 10.1016/j.mtcomm.2025.113962
  105. "Investigation of size effects and gradient structures on tensile behavior in polycrystalline CoCrNi medium-entropy alloy via molecular dynamics simulations"
    X. Zhu et al., J. Appl. Phys. 138 (2025) 205101 | doi: 10.1063/5.0294492
  106. "The Impact of Structural Units on Copper Grain Boundary–Dislocation Interactions"
    K. Wang et al., Metals 15 (2025) 1291 | doi: 10.3390/met15121291
  107. "Achieving superior radiation tolerance in ceramics via in-situ defect recombination"
    C. Quan et al., Nature Communications 16 (2025) 10502 | doi: 10.1038/s41467-025-65545-x
  108. "Unifying mechanics and thermodynamics: The atomic-scale origin of stability in titanium alloys"
    D.Y. Kim et al., Mater. Design 260 (2025) 115221 | doi: 10.1016/j.matdes.2025.115221
  109. "Study of rubber coating effect on the stability and fracture resistance of railway ballast"
    Z. Yan et al., Comp. Part. Mech (accepted) | doi: 10.1007/s40571-025-01079-9
  110. "Decoupling the effects of pore and microstructure on the high-temperature performance of the laser powder bed fusion-fabricated 17–4 PH steel"
    X. Zhu et al., J. Alloys Comp. 1044 (2025) 184544 | doi: 10.1016/j.jallcom.2025.184544
  111. "Mechanical response of metastable grain boundaries under shear deformation: A multi-scale study"
    V.S. Krasnikov et al., Int. J. Plast. 195 (2025) 104524 | doi: 10.1016/j.ijplas.2025.104524
  112. "Microstructural evolution and mechanical properties of an Al-10Zn-3Mg-2.5Cu alloy processed by stress-aging coupled artificial aging"
    X. Ren et al., Mater. Design 260 (2025) 114984 | doi: 10.1016/j.matdes.2025.114984
  113. "Atomic scale insights into the strengthening mechanism in 8Cr4Mo4V alloy with two-stage heat treatment"
    T. Ma et al., Mater. Sci. Engin. A 948 (2025) 149290 | doi: 10.1016/j.msea.2025.149290
  114. "Local chemical order regulating dislocation behavior in CoCrFeNi high-entropy alloys: Suppressed dislocation nucleation and promoted pre-existing dislocation activation"
    Z. Li et al., Mater. Sci. Engin. A 948 (2025) 149268 | doi: 10.1016/j.msea.2025.149268
  115. "Surface-induced melting and structural evolution of Fe2O3 nanoparticles: Insight from molecular dynamics simulation"
    R. Zheng et al., Chem. Engin. J. 526 (2025) 171094 | doi: 10.1016/j.cej.2025.171094
  116. "Study on the mechanical properties and critical temperature of FeNiCrMn alloy using MD-ML-MA framework"
    J. Liu et al., J. Mol. Model. 31 (2025) 340 | doi: 10.1007/s00894-025-06575-6
  117. "Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics"
    W. Wen et al., npj Comptational Materials 11 (2025) 343 | doi: 10.1038/s41524-025-01829-6
  118. "Mechanical Properties Regulation and Mechanism of TC11 Titanium Alloy Under Novel Deep Cryogenic-Electroshock Composite Treatment"
    Y. Song et al., Met. Mater. Int. (accepted) | doi: 10.1007/s12540-025-02089-1
  119. "Atomic mechanisms of MgZn2 phase effects on crack propagation and dislocation shielding in magnesium alloys"
    M. Wang et al., J. Mater. Science 60 (2025) 25574-25588 | doi: 10.1007/s10853-025-11761-1
  120. "Mechanical and irradiation behavior of SiC polytypes: Atomistic insights on plastic deformation, damage resistance, and unified performance metric"
    S.K. Sahni et al., Ceram. Int. 51 (2025) 64768-64783 | doi: 10.1016/j.ceramint.2025.11.210
  121. "Multiscale Computations of Grain Boundary Solute Segregation Spectra in Cu Polycrystals"
    C. Li et al., Materialia 44 (2025) 102603 | doi: 10.1016/j.mtla.2025.102603
  122. "Role of carbon on the hydrogen embrittlement of Σ3(112[110] symmetrical tilt grain boundary ferritic iron"
    R. Budiantono et al., Modelling Simul. Mater. Sci. Eng. 33 (2025) 085006 | doi: 10.1088/1361-651X/ae1bc2
  123. "Investigation of high temperature microstructure stability and tensile rupture behavior of ultrahigh strength hot-work tool steel"
    H. Liu et al., J. Strain Anal. Engin. Design (accepted) | doi: 10.1177/03093247251384364
  124. "A machine learning-based framework for predicting the solute segregation energy in bicrystal and nanocrystalline grain boundaries"
    R.K. Jha et al., J. Mater. Sci. 60 (2025) 23502-23525 | doi: 10.1007/s10853-025-11797-3
  125. "⟨a⟩ screw dislocation triggered twinning in magnesium"
    X.-Y. Li et al., Scripta Mater. 268 (2025) 116853 | doi: 10.1016/j.scriptamat.2025.116853
  126. "Strengthening and toughening mechanisms in CoCrFeMnNi high-entropy alloys with grain size-twin thickness dual-gradient structures revealed by molecular dynamics simulations"
    W. Qiang et al., Mater. Today Nano 32 (2025) 100720 | doi: 10.1016/j.mtnano.2025.100720
  127. "Detection of post-translational modification in a peptide with single-amino acid resolution using a graphyne nanopore: findings from molecular dynamics simulations"
    F.C. Assis Silva et al., Nanoscale 17 (2025) 26935-26941 | doi: 10.1039/D5NR03335G
  128. "Viscoelastic damping in defect-engineered CoNiCrFeMn cantor alloy"
    A.A. Deshmukh et al., J. Mater. Res. Tech. 39 (2025) 6631-6646 | doi: 10.1016/j.jmrt.2025.10.223
  129. "The coupling efficacy of sintering temperature and pressure assistant densification of core-shell structured pure Ti"
    S. Zhang et al., J. Mater. Res. Tech. 39 (2025) 851-861 | doi: 10.1016/j.jmrt.2025.09.180
  130. "Unidirectional Ligament Orientation Enables Enhanced Out-of-Plane Mechanical Properties in Anisotropic Nanoporous Gold"
    Y. Zhang et al., Nanomaterials 15 (2025) 1675 | doi: 10.3390/nano15211675
  131. "Texture-engineered fabrication of ultraflat, 6-inch single-crystal Cu(111) wafers"
    J. Shao et al., Science Advances 11 (2025) eady1943 | doi: 10.1126/sciadv.ady1943
  132. "Electropulsing Treatment Overcomes the Strength–Ductility Trade-Off of Cold-Drawn Pearlitic Steel Wire"
    H. Zhang et al., Steel Research Int. 301 (accepted) e202500788 | doi: 10.1002/srin.202500788
  133. "Unconventional solute-matrix bonding at metallic polycrystal grain boundaries and their amorphous counterparts"
    H. Wu et al., Acta Mater. 301 (2025) 121590 | doi: 10.1016/j.actamat.2025.121590
  134. "Effects of Ni on evolution of interstitials and dislocation loops under uniaxial tensile stress in Fe-Ni system"
    S. Li et al., J. Nucl. Materials 617 (2025) 156159 | doi: 10.1016/j.jnucmat.2025.156159
  135. "Spotting structural defects in crystals from the topology of vibrational modes"
    L.-Z. Huang et al., J. Mech. Phys. Solids 204 (2025) 106274 | doi: 10.1016/j.jmps.2025.106274
  136. "Frictional Unlocking and Energy-Controlled Constrained Densification in Nanoparticle Networks"
    N.F.G.M. Bigan et al., ACS Nano 19 (2025) 38781-38791 | doi: 10.1021/acsnano.5c15149
  137. "Premelting in dissolution of cemented carbides"
    M. Nourazar and P.A. Korzhavyi, Phys. Rev. Materials 9 (2025) 103404 | doi: 10.1103/35tp-fss7
  138. "Thermostating strategies and interaction potentials in interfacial water simulations: are they really needed?"
    S. Yesudasan, Frontiers Mech. Engin. 11 (2025) 1690974 | doi: 10.3389/fmech.2025.1690974
  139. "Constructing Non-Commensurate Cu–C Interfaces With High Thermal Conductance via Symmetric Tilt Grain Boundaries"
    H. Li et al., Carbon Energy 7 (2025) e70084 | doi: 10.1002/cey2.70084
  140. "Atomistic insights into the adsorption and interaction of molnupiravir on silver nanoparticles via DFT and molecular dynamics simulations"
    M. Akbari and R. Morad, J. Mater. Res. (accepted) | doi: 10.1557/s43578-025-01726-0
  141. "Graphene-covered copper substrates for soldering applications: Experimental and atomistic insights into interfacial reactions and wetting with SAC305"
    A. Dybeł et al., Mater. Charac. 229 (2025) 115643 | doi: 10.1016/j.matchar.2025.115643
  142. "MD Simulation and Experimental Study on the Cutting Mechanism of Laser-Assisted Cutting of SiCp/Al Composites"
    J. Lin et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-025-12423-8
  143. "Elucidating the impact of point defects on the structural, electronic, and mechanical behaviour of chromium nitride"
    B. Bhattacharjee and E. Olsson, Phys. Chem. Chem. Phys. 27 (2025) 22610-22620 | doi: 10.1039/D5CP02904J
  144. "Mechanism-informed prediction of γ-TiAl alloy mechanical behavior via molecular dynamics and explainable machine learning"
    Z. Zhang et al., Mater. Today Commun. 48 (2025) 113630 | doi: 10.1016/j.mtcomm.2025.113630
  145. "Effects of Ni on evolution of interstitials and dislocation loops under uniaxial tensile stress in Fe-Ni system"
    S. Li et al., J. Nucl. Mater. 617 (2025) 156159 | doi: 10.1016/j.jnucmat.2025.156159
  146. "Enhanced dynamic mechanical properties of Cr26Mn20Fe20Co20Ni14 high entropy alloy through Cr-rich precipitates"
    Y. Liang et al., J. Alloys Comp. 1042 (2025) 183990 | doi: 10.1016/j.jallcom.2025.183990
  147. "Atomic-scale insights into the failure origins of polycrystalline thermoelectric materials: CoSb3, Mg2Si, and SnSe"
    Z. Lei et al., Acta Mater. 298 (2025) 121416 | doi: 10.1016/j.actamat.2025.121416
  148. "Regulating gradient heterogeneous structure in additive manufactured 316 L stainless steel for optimizing mechanical properties"
    J. Zhang et al., Mater. Charac. 229 (2025) 115569 | doi: 10.1016/j.matchar.2025.115569
  149. "Unveiling temperature-driven deformation mechanisms in AuPt20 nano-polycrystalline alloys through integrated molecular dynamics and experimental analysis"
    P. Li et al., Mater. Today Commun. 49 (2025) 113962 | doi: 10.1016/j.mtcomm.2025.113962
  150. "Assessing the Effects of Chemical Composition and Short-Range Ordering on the Tensile Deformation Behavior of Nanocrystalline High-Entropy Alloys Nb–Ta–Hf–Zr: A Combined Study on Molecular Dynamics and Monte Carlo Simulation"
    R.I. Babicheva et al., Metall. Mater. Trans. A 56 (2025) 5646-5663 | doi: 10.1007/s11661-025-08003-z
  151. "Effect of Grain Size on Polycrystalline Copper Finish Quality of Ultra-Precision Cutting"
    C. Zhang et al., Micromachines 16 (2025) 1133 | doi: 10.3390/mi16101133
  152. "XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures"
    M. Lebeda et al., J. Appl. Crystall. 58 (2025) 1810-1816 | doi: 10.1107/S1600576725005370
  153. "Development of a force-matched embedded-atom method (EAM) potential for rhodium-barium alloy system"
    S. Mukhopadhyay et al., Philos. Mag. (accepted) | doi: 10.1080/14786435.2025.2570919
  154. "Atomic-scale insights into dislocation-induced vibrational softening mechanisms: molecular dynamics simulations and modeling"
    H. Sun et al., J. Mater. Science 60 (2025) 20439-20456 | doi: 10.1007/s10853-025-11652-5
  155. "Molecular dynamics study on the influence of strain rate, temperature, and defect density on the mechanical properties of Nb2C MXene"
    Md A. Rahman et al., Modelling Simul. Mater. Sci. Eng. 33 (2025) 075011 | doi: 10.1088/1361-651X/ae0c27
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    Y. Zheng et al., Chem. Engin. J. 524 (2025) 169315 | doi: 10.1016/j.cej.2025.169315
  157. "Atomistic modeling of the mechanical properties and deformation behavior of lithium"
    L. C. Pereira dos Santos et al., Modelling Simul. Mater. Sci. Eng. 33 (2025) 075007 | doi: 10.1088/1361-651X/ae0b9c
  158. "The coupling efficacy of sintering temperature and pressure assistant densification of core-shell structured pure Ti"
    S. Zhang et al., J. Mater. Res. Technol. 39 (2025) 851-861 | doi: 10.1016/j.jmrt.2025.09.180
  159. "Mechanical amorphization of glass-forming systems induced by oscillatory deformation: The energy absorption and efficiency control"
    B. Shang et al., Acta Mater. 301 (2025) 121521 | doi: 10.1016/j.actamat.2025.121521
  160. "Predicting shear coupling behaviors in disconnection-mediated migration of asymmetrical tilt grain boundaries"
    R. Dang et al., Int. J. Plast. 193 (2025) 104441 | doi: 10.1016/j.ijplas.2025.104441
  161. "General statistical mechanics theory for fluctuating dislocation resistances in complex concentrated alloys"
    W. Li et al., Int. J. Plast. 194 (2025) 104495 | doi: 10.1016/j.ijplas.2025.104495
  162. "A new approach to improve the elastocaloric refrigeration performance of Fe85.4Ni14.6(at%) alloy by poly-crystallization: A molecular dynamics research"
    X. Li et al., Int. J. Refrig. 180 (2025) 164-172 | doi: 10.1016/j.ijrefrig.2025.09.006
  163. "Molecular-dynamics study of diffusional creep in uranium mononitride"
    M. AbdulHameed et al., J. Nucl. Mater. 617 (2025) 156153 | doi: 10.1016/j.jnucmat.2025.156153
  164. "Machine-learning-driven modelling of amorphous and polycrystalline BaZrS3"
    L.-B. Paşca et al., J. Mater. Chem. A 13 (2025) 35447-35454 | doi: 10.1039/D5TA04536C
  165. "Atomistic Simulation of Mechanical Behavior and Deformation Mechanism in HfNbTaTiZr High Entropy Alloy: Influence of Strain Rate and Temperature"
    R. Hasan et al., Res. Mater. 28 (2025) 100779 | doi: 10.1016/j.rinma.2025.100779
  166. "Revealing a Pathway for Low-Temperature Recrystallization in Germanium"
    G. Velişa et al., Adv. Science 12 (2025) e07630 | doi: 10.1002/advs.202507630
  167. "Understanding of mechanical behavior of FeMnCoCr high entropy alloy nanowire with varying mean grain size: an atomistic approach"
    X. Tang et al., Modelling Simul. Mater. Sci. Eng. 33 (2025) 075004 | doi: 10.1088/1361-651X/ae0c28
  168. "A Neural Network Interatomic Potential for the Ternary α-Fe-C-H System: Toward Million-Atom Simulations of Hydrogen Embrittlement in Steel"
    F.-S. Meng et al., JOM 77 (2025) 8101-8117 | doi: 10.1007/s11837-025-07721-4
  169. "Influence of twin boundary spacing on the shock resistance of nanotwinned CoCrFeNiMn high-entropy alloy"
    Z. Chen et al., Physica B: Cond. Matt. 718 (2025) 417892 | doi: 10.1016/j.physb.2025.417892
  170. "Enhanced high-temperature creep resistance in gradient nanograined Fe-Zr alloy via gradient Zr segregation stabilizing grain boundary"
    D. Xu et al., Mech. Mater. 211 (2025) 105513 | doi: 10.1016/j.mechmat.2025.105513
  171. "Synergistic toughening in layered nanotwinned diamond composites"
    X. Liu et al., Int. J. Mech. Sciences 307 (2025) 110901 | doi: 10.1016/j.ijmecsci.2025.110901
  172. "Hydrogen embrittlement behaviour of SA508Gr.1 steels with different microstructures"
    J. Liu et al., Mater. Science Engin. A 947 (2025) 149193 | doi: 10.1016/j.msea.2025.149193
  173. "Microvoids Enhance the Low-Cycle Fatigue Resistance of TiAl Alloys"
    H. Jin et al., Crystals 15 (2025) 833 | doi: 10.3390/cryst15100833
  174. "Elucidating Enhancement of the Properties of Nanostructured Cu-Ni Alloy Thin Film for Marine Structures by Molecular Dynamics Simulations and Pulsed Electrodeposition"
    H. Kumar et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-025-12061-0
  175. "Atomistic mechanisms of oxidation and chlorine corrosion in Ni-based superalloys: The role of boron and light interstitial segregation"
    T. D. Doležal et al., Acta Mater. 301 (2025) 121556 | doi: 10.1016/j.actamat.2025.121556
  176. "Mechanistic insights into photoplasticity of CdTe"
    K. Luo et al., Int. J. Mech. Sciences 305 (2025) 110765 | doi: 10.1016/j.ijmecsci.2025.110765
  177. "Morphology-governed lubrication mechanisms revealed by multi-cycle molecular dynamics: From reticular constraint to globular enhancement in Cu-Pb alloys"
    Z. Wu et al., Ain Shams Engin. J. 16 (2025) 103746 | doi: 10.1016/j.asej.2025.103746
  178. "Designing for cooperative grain boundary segregation in multicomponent alloys"
    M. Wagih et al., Proc. Natl. Acad. Sci. U.S.A. 122 (2025) e2511930122 | doi: 10.1073/pnas.2511930122
  179. "Strain-influenced hydrogen segregation in polycrystalline nickel"
    Y. Ding et al., Int. J. Mech. Sciences 306 (2025) 110816 | doi: 10.1016/j.ijmecsci.2025.110816
  180. "Atomic Insight into the Nano-Grinding Mechanism of Reaction-Bonded Silicon Carbide: Effect of Abrasive Size"
    H. Mo et al., Micromachines 16 (2025) 1049 | doi: 10.3390/mi16091049
  181. "Shock-induced phase transition in bicrystal AlCoCrFeNi high-entropy alloy"
    D.-K. Nguyen et al., Int. J. Mech. Sciences 304 (2025) 110694 | doi: 10.1016/j.ijmecsci.2025.110694
  182. "Role of true and pseudo twin boundary in high-temperature creep of γ-TiAl alloy: Atomistic mechanism and mesoscale model"
    Y. Zhu et al., Acta Mater. 299 (2025) 121418 | doi: 10.1016/j.actamat.2025.121418
  183. "Impact of phase/grain boundary on tensile properties and dynamic deformation mechanisms of duplex fully lamellar TiAl polycrystalline"
    M. Zheng et al., J. Alloys Comp. 1039 (2025) 183111 | doi: 10.1016/j.jallcom.2025.183111
  184. "Impact of Twin Spacing and Thickness on Mechanical Properties and Nanostructure Evolution in Fe-Cr-Ni Alloy: A Molecular Dynamics Study"
    A. Kumar et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-025-11899-8
  185. "Hydrogen Modulated Dislocation Reaction and Defect Accumulation in bcc Metals"
    J. Hou et al., Acta Mater. 301 (2025) 121524 | doi: 10.1016/j.actamat.2025.121524
  186. "The interplay between grain boundary stability and grain growth in the strengthening and weakening of annealed nanograined Al and Cu: A molecular dynamics study"
    S. Zouaoui et al., J. Alloys Comp. 1040 (2025) 183660 | doi: 10.1016/j.jallcom.2025.183660
  187. "Study on Cavitation erosion Behavior of Nano-bainitic GCr15SiMo Steels: Experiments and Molecular Dynamics Simulations"
    Z. Li et al., Wear 582-583 (2025) 206340 | doi: 10.1016/j.wear.2025.206340
  188. "Twin formation through repeated dislocation impingement on phase boundary in Ni-based superalloys using atomistic simulations"
    S. Chandra et al., J. Mater. Res. 40 (2025) 2638-2653 | doi: 10.1557/s43578-025-01687-4
  189. "Multi-dimensional ultrasonic assisted microscale scratching of Fe-Cr alloys"
    C. Song et al., Int. J. Mech. Sciences 305 (2025) 110806 | doi: 10.1016/j.ijmecsci.2025.110806
  190. "Interplay between H atoms and characteristic microstructure features in 2100 MPa grade full pearlite steel wire for bridge cable"
    L. Jia et al., Int. J. Hydrogen Energy 172 (2025) 151226 | doi: 10.1016/j.ijhydene.2025.151226
  191. "Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes"
    L. Tu et al., Chem. Mater. 37 (2025) 7368-7376 | doi: 10.1021/acs.chemmater.5c01719
  192. "Study on the Mechanical Response and Deformation Mechanisms of AlxCoCrFeNi High-Entropy Alloys"
    J. Li et al., JOM 77 (2025) 8083-8100 | doi: 10.1007/s11837-025-07715-2
  193. "Molecular insight into further enhancement of thermal conductivity and heat capacity of K2CO3-SiO2 molten salt nanofluids by oxygen vacancy defects in SiO2 nanoparticles"
    C. Ji et al., Int. J. Heat Mass Transf. 247 (2025) 127148 | doi: 10.1016/j.ijheatmasstransfer.2025.127148
  194. "Effect of crystal orientation on nanoindentation deformation behavior of AlNi alloy"
    J. Li et al., Eur. Phys. J. Plus 140 (2025) 810 | doi: 10.1140/epjp/s13360-025-06769-0
  195. "Effects of temperature and point defects on the mechanical behavior of Ni-Rich NiTi shape memory alloy under Quasi-Static uniaxial loading"
    A. Rezaei Sameti and F. Forughian, Appl. Phys. A 131 (2025) 748 | doi: 10.1007/s00339-025-08886-0
  196. "Simulation of laser-assisted machining of the GH2135 alloy using molecular dynamics: effects of machining parameters on cutting performance"
    B. Liu et al., Nanoscale 17 (2025) 20488-20503 | doi: 10.1039/D5NR01064K
  197. "Size-dependent power laws for edge dislocations in Nickel superalloys: A molecular dynamics study"
    D.A. Mistry and A.A. Ramabathiran, Comput. Mater. Science 259 (2025) 114122 | doi: 10.1016/j.commatsci.2025.114122
  198. "Mechanical Properties of Bicrystal-Inspired Lattice Structures Fabricated by Additive Manufacturing"
    H.-S. Lee, Crystals 15 (2025) 757 | doi: 10.3390/cryst15090757
  199. "Effect of Carbon-Vacancy on Microwave Heating Characteristics of 3C-SiC"
    T.L. Dora and R.R. Mishra, J. Mater. Eng. Perform. 34 (2025) 26207-26217 | doi: 10.1007/s11665-025-11791-5
  200. "Gradient nanocrystalline SiC design: Grain boundary-mediated deformation mechanisms and sensitivity of gradient direction"
    M. Shao et al., Surf. Interf. 73 (2025) 107505 | doi: 10.1016/j.surfin.2025.107505
  201. "Triple junction solute segregation and the stability of nanocrystalline alloys"
    N. Tuchinda et al., Acta Mater. 299 (2025) 121429 | doi: 10.1016/j.actamat.2025.121429
  202. "Molecular dynamics investigation of mechanical behavior and phase transformation in compressed gallium arsenide nanowires"
    S. Fan et al., Phys. B: Condens. Matt. 716 (2025) 417712 | doi: 10.1016/j.physb.2025.417712
  203. "Thermal Transport Modulation via Interfacial Vacancy Defects in Carbon/Boron Nitride Heteronanotubes"
    Y. Dong et al., Langmuir 41 (2025) 23214-23227 | doi: 10.1021/acs.langmuir.5c03302
  204. "Achieving strength-ductility synergy in M50 bearing steel via electroshock treatment: experiments and atomic simulation"
    L. Chen et al., Res. Eng. 27 (2025) 106563 | doi: 10.1016/j.rineng.2025.106563
  205. "Atomistic analysis for grain size and pre-deformation controlled melting behavior of polycrystalline AlMg alloys under high temperatures"
    Z. Yu et al., Modelling Simul. Mater. Sci. Eng. 33 (2025) 065013 | doi: 10.1088/1361-651X/adf984
  206. "Effects of temperature and grain size on diffusivity of polycrystalline tungsten via molecular dynamic simulation"
    G. Jiang et al., AIP Advances 15 (2025) 085125 | doi: 10.1063/5.0276500
  207. "Impact of compositional fluctuations on the mechanical behavior of Ni-Co solid solution alloys investigated by molecular dynamics simulations"
    R. Liu et al., Mater. Today Commun. 48 (2025) 113607 | doi: 10.1016/j.mtcomm.2025.113607
  208. "Microscopic deformation mechanisms of polycrystalline Cu/Al4Cu9/Al2Cu/Al interface microregions: A combined molecular dynamics and experimental study"
    H. Zhang et al., J. Mater. Res. Tech. 38 (2025) 2286-2298 | doi: 10.1016/j.jmrt.2025.08.063
  209. "Graphitization-enhanced mechanical polishing of nanocrystalline diamond"
    H. Yuan and J. Zhang, Diamond Relat. Mater. 158 (2025) 112720 | doi: 10.1016/j.diamond.2025.112720
  210. "Tribology and deformation behaviors in gradient-grain stainless steel by experimental study and molecular dynamics simulation"
    J. Cao et al., Engin. Fail. Anal. 181 (2025) 109976 | doi: 10.1016/j.engfailanal.2025.109976
  211. "Unlocking anisotropic plasticity in γ-TiAl with an atomic scale simulation: From metastable BCC states to hierarchical twinning"
    J. Shi et al., Nano Research 18 (2025) 94907894 | doi: 10.26599/NR.2025.94907894
  212. "Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature"
    H. Dang et al., J. Molec. Model. 31 (2025) 234 | doi: 10.1007/s00894-025-06446-0
  213. "Dislocation-precipitate interaction and β'' deformation in Al–Mg–Si alloys: Ex-situ TEM stretching and molecular dynamics simulations"
    H. Mao et al., J. Mater. Res. Tech. 38 (2025) 1405-1418 | doi: 10.1016/j.jmrt.2025.08.026
  214. "Photoacoustic Wave Generation from a Gold Nanorod in Water by Short-Pulsed Lasers: Effect of Fluid Viscosity"
    Y. Gan and H. Cai, J. Phys. Chem. C 129 (2025) 14924-14934 | doi: 10.1021/acs.jpcc.5c03237
  215. "Anomalous strain hardening via manipulating basal/pyramidal dislocation interactions in the Mg-Y-Ca alloy"
    M. Yu et al., Acta Mater. 296 (2025) 121309 | doi: 10.1016/j.actamat.2025.121309
  216. "Atomic-scale insights into spallation of monocrystalline tantalum: pulse duration and peak stress effects via molecular dynamics"
    J. Huang et al., Comput. Mater. Science 258 (2025) 114118 | doi: 10.1016/j.commatsci.2025.114118
  217. "Yielding of crystals toward the quasistatic limit: A slip-plane condensation transition"
    P. Nath et al., J. Chem. Phys. 163 (2025) 054511 | doi: 10.1063/5.0279358
  218. "Effects of Grain Size on Mechanical Properties of Nanopolycrystalline Fe-Al Alloy"
    X. Liu et al., Processes 13 (2025) 2462 | doi: 10.3390/pr13082462
  219. "Extracting critical stress surfaces of pristine materials using deformation paths in MD simulations"
    E.T. Dubois et al., Comput. Mater. Science 258 (2025) 114073 | doi: 10.1016/j.commatsci.2025.114073
  220. "TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD"
    A. Chandran et al., Front. Mater. 12 (2025) 1591955 | doi: 10.3389/fmats.2025.1591955
  221. "Molecular dynamics of grain boundaries on the evolution behavior of irradiation defects in austenitic steels"
    M.-J. Li et al., Comput. Mater. Science 259 (2025) 114133 | doi: 10.1016/j.commatsci.2025.114133
  222. "Decoding viscoelastic transitions in polycrystalline methane hydrates: a retardation spectrum approach to rheological characterization"
    Y. Qu et al., J. Phys. D: Appl. Phys. 58 (2025) 31LT01 | doi: 10.1088/1361-6463/adf346
  223. "Influence of symmetric tilt grain boundaries and/or Cr-rich α' precipitates on irradiation damage in Fe-Cr-Al alloys: A molecular dynamics investigation"
    D. Zheng et al., J. Nucl. Mater. 616 (2025) 156090 | doi: 10.1016/j.jnucmat.2025.156090
  224. "Predicting grain boundary segregation in magnesium alloys: An atomistically informed machine learning approach"
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  543. "Microstructure evolution from homogeneous as-cast state to annealed heterogeneous structure and mechanical properties of Al-Zn-Mg-Cu alloys with trace TiB2 particles"
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  547. "Ultrafast Symmetry Control in Photoexcited Quantum Dots"
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  548. "General-purpose machine-learned potential for 16 elemental metals and their alloys"
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  557. "Molecular Dynamics Study on the Interactions of 1/2[110] Edge Dislocations with Voids and Ni3Al Precipitates in FCC Ni"
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  558. "Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials"
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  559. "Hierarchically Structured Ceramic Coatings Based on Zirconia and Magnesium Oxide with High Toughness"
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