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. "Thermal activation and lattice misfit induced material degradation in a low alloy steel"
    L. Jin et al., Acta Mater. (accepted) 121136 | doi: 10.1016/j.actamat.2025.121136
  2. "Spectral model for grain boundary segregation in systems with strong solute–solute interactions"
    G. Marchiy et al., Acta Mater. 294 (2025) 121044 | doi: 10.1016/j.actamat.2025.121044
  3. "Spallation in homogeneous and gradient nano-grained high-entropy alloys"
    X. Du et al., Extr. Mech. Letters 77 (2025) 102342 | doi: 10.1016/j.eml.2025.102342
  4. "Molecular dynamics simulation of the tensile properties of polycrystalline α-Fe: Effects of hydrogen concentration, temperature, and grain size"
    M. Li et al., Phys. B: Condens. Matter 711 (2025) 417291 | doi: 10.1016/j.physb.2025.417291
  5. "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
  6. "Leveraging molecular dynamics and machine learning to predict impact performance in polycrystalline magnesium alloys"
    G. Chen et al., Solid St. Commun. 403 (2025) 115961 | doi: 10.1016/j.ssc.2025.115961
  7. "Effect of Grain Size on the Interface Deformation Mechanism and Mechanical Properties of Polycrystalline Cu/Al2Cu/Al layered Composite Materials: A Molecular Dynamics Simulation"
    H. Zhang et al., J. Mater. Res. Tech. (accepted) | doi: 10.1016/j.jmrt.2025.05.083
  8. "Effects of feature sizes on Cu/CoCrFeNi polycrystalline metallic multilayers"
    T. Fu et al., J. Mater. Res. Tech. 36 (2025) 8179-8190 | doi: 10.1016/j.jmrt.2025.05.084
  9. "Reactive atomistic insights into oxidation dynamics and wettability of ultrafast laser-treated titanium surfaces"
    I.S. Omeje et al., Surf. Inter. 68 (2025) 106537 | doi: 10.1016/j.surfin.2025.106537
  10. "Unveiling the link between preparation conditions and ferroelectric properties in spin coated bismuth ferrite thin films"
    S.N. Venugopalrao and K.K. Nagaraja, Inorg. Chem. Commun. 179 (2025) 114663 | doi: 10.1016/j.inoche.2025.114663
  11. "Controlling grain boundary mobility in phase-field-crystal model"
    Z. Xiao et al., Comput. Mater. Science 253 (2025) 113869 | doi: 10.1016/j.commatsci.2025.113869
  12. "Sintering of Ti–Al nanoparticle pairs: a molecular dynamics simulation study"
    Y. Niu et al., J. Nanopart. Res. 27 (2025) 137 | doi: 10.1007/s11051-025-06335-w
  13. "Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction"
    F. Shuang et al., npj Comput. Mater. 11 (2025) 118 | doi: 10.1038/s41524-025-01599-1
  14. "Visualization of Cellulose Structures with Cesium Labeling and Cryo-STEM"
    D. Knez et al., Small (accepted) 2500351 | doi: 10.1002/smll.202500351
  15. "Phase interface effect on spall behavior of titanium alloy at extreme strain rate"
    Q. Yang et al., J. Appl. Phys. 137 (2025) 175901 | doi: 10.1063/5.0254970
  16. "Tuning Nanocrystalline Heterostructures for Enhanced Corrosion Resistance: A Study on Electrodeposited Ni Coatings"
    W. Huo et al., Coatings 15 (2025) 534 | doi: 10.3390/coatings15050534
  17. "Microstructure and Mechanical Behavior of WC-HEA Cemented Carbide at Various Scales: Molecular Dynamics Simulation and Experimental Study"
    D. Wang et al., Ceram. Int. (accepted) | doi: 10.1016/j.ceramint.2025.04.420
  18. "Heterointerface-induced stacking fault/dislocation modulation: A way to enhance work hardening and ductility in micro/nano-reinforced aluminum composites"
    F. Saba et al., Int. J. Plast. 190 (2025) 104357 | doi: 10.1016/j.ijplas.2025.104357
  19. "Stretched-exponential stress dynamics in chain of springs and masses model of crystals: analytical results and MD simulations"
    Z. Kozioł et al., J. Phys. Commun. 9 (2025) 045005 | doi: 10.1088/2399-6528/adcdbf
  20. "Grain boundary interstitial segregation in substitutional binary alloys"
    Z. Zhang and C. Deng, Acta Mater. 291 (2025) 121019 | doi: 10.1016/j.actamat.2025.121019
  21. "Effect of structural modulation of B2 phase on the deformation mechanism in FeNiCrCoAl high entropy alloy: an atomistic insight"
    K.V. Reddy et al., Mater. Chem. Phys. 340 (2025) 130840 | doi: 10.1016/j.matchemphys.2025.130840
  22. "Synergistic effects of strain rate and temperature on the superelastic–plastic behaviors of nanocrystalline NiTi shape memory alloy: A molecular dynamic study"
    X. Zhu et al., J. Appl. Phys. 137 (2025) 175101 | doi: 10.1063/5.0266283
  23. "Grain size effect and structural heterogeneity in the shock-induced plastic deformation mechanism of nanocrystalline high-entropy alloys"
    Y. Meng et al., Europ. J. Mech. A/Solids 112 (2025) 105662 | doi: 10.1016/j.euromechsol.2025.105662
  24. "Effect of Bi on the drawing deformation and damage behavior of polycrystalline FeNiCr alloys: A molecular dynamics study"
    H. Wang et al., Mater. Today Commun. 45 (2025) 112439 | doi: 10.1016/j.mtcomm.2025.112439
  25. "Atomic-Scale Study on the Composition Optimization and Deformation Mechanism of FeNiAl Alloys"
    C. Chen et al., Metals 15 (2025) 460 | doi: 10.3390/met15040460
  26. "Self-Powered Electrocatalytic Aldehyde Reforming Fuel Cell for Sustainable H2 Generation with ∼200% Faradaic Efficiency"
    F. Hu et al., Angewandte Chemie (accepted) e202504894 | doi: 10.1002/anie.202504894
  27. "Irradiation-induced defect evolution in concentrated solid-solution alloys: a molecular dynamics perspective"
    A. Aligayev et al., Plasma Phys. Control. Fusion 67 (2025) 055020 | doi: 10.1088/1361-6587/adcd2b
  28. "Molecular Dynamics Simulation of the Dynamic Mechanical Behavior of FeNiCrMn High-Entropy Alloy"
    H. Liu et al., Nanomaterials 15 (2025) 624 | doi: 10.3390/nano15080624
  29. "Unlocking High-Entropy Alloys FeNiCrCoCu Design: Stacking Fault Energy Modeling with First-Principles DFT, Molecular Dynamics, Thermodynamics, and Machine Learning"
    T.L. Achmad et al., J. Phys.: Conf. Ser. 2980 (2025) 012037 | doi: 10.1088/1742-6596/2980/1/012037
  30. "Molecular dynamics approach for controlling triaxial stress states and its application to void evolution in nano-grained polycrystals"
    J. Liu et al., J. Appl. Phys. 137 (2025) 165101 | doi: 10.1063/5.0258586
  31. "Computational analysis and design of high-entropy nanoparticles: Integrating atomistic simulations with scientific pedagogy in materials research"
    P. Luhar et al., MRS Advances (accepted) | doi: 10.1557/s43580-025-01261-4
  32. "Structure and thermal boundary resistance of basal plane twin boundaries in Bi2Te3"
    A.K. Lucid et al., Phys. Chem. Chem. Phys. 27 (2025) 9262-9274 | doi: 10.1039/D4CP04211E
  33. "Controlling grain boundary mobility in phase-field-crystal model"
    Z. Xiao et al., Comput. Mater. Science 253 (2025) 113869 | doi: 10.1016/j.commatsci.2025.113869
  34. "Study on composition optimization and deformation mechanisms of non-equiatomic NiCoFe medium entropy alloys"
    Y. Chang et al., Mater. Today Commun. 45 (2025) 112305 | doi: 10.1016/j.mtcomm.2025.112305
  35. "Influence of point defect concentration on the generalized stacking-fault energy in uranium dioxide"
    J. Amodeo and E. Bourasseau, J. Amer. Ceram. Soc. (accepted) | doi: 10.1111/jace.20572
  36. "APEX: an automated cloud-native material property explorer"
    Z. Li et al., npj Comput. Mater. 11 (2025) 88 | doi: 10.1038/s41524-025-01580-y
  37. "Intergranular crack arrest in FCC metals with distinct stacking fault energy"
    L. Hao et al., Engin. Frac. Mech. 321 (2025) 111109 | doi: 10.1016/j.engfracmech.2025.111109
  38. "Tribological behavior of duplex titanium-aluminum alloys at the nanoscale under different vibration amplitudes"
    Q. Lu et al., Phys. Scr. 100 (2025) 055405 | doi: 10.1088/1402-4896/adc959
  39. "Deformation behavior of SmCo nanograin magnets via amorphization and recrystallization"
    W. Quan et al., J. Rare Earths 43 (2025) 758-765 | doi: 10.1016/j.jre.2024.03.003
  40. "Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study"
    M. Akbari, J. Molec. Model. 31 (2025) 132 | doi: 10.1007/s00894-025-06361-4
  41. "Atomistic investigation of dislocation mechanism in orientation effect of θ' precipitates in the stress-aged Al-Cu single crystal"
    J.-J. Li et al., J. Cent. South Univ. 32 (2025) 789-805 | doi: 10.1007/s11771-025-5903-9
  42. "Molecular dynamics simulations of the effect of gradient grain size on the mechanical properties of polycrystalline titanium"
    Y. Niu et al., Mater. Today Commun. 45 (2025) 112457 | doi: 10.1016/j.mtcomm.2025.112457
  43. "Molecular dynamics simulation of thermal parameters of Fe3O4-H2O magnetic nanofluids under vertical magnetic field perturbation in microchannel"
    R. Zhang et al., Heat Mass Transf. 61 (2025) 42 | doi: 10.1007/s00231-025-03565-5
  44. "Design and Fabrication of Highly Elastic and Largely Deformable Nanolaminate Amorphous–Crystalline Metallic Electrodes"
    W. Seo et al., Adv. Engin. Mater. (accepted) | doi: 10.1002/adem.202500855
  45. "Molecular Dynamics Investigation of TiN Precipitation in Ti-Bearing Microalloyed Steel During Solidification"
    L. Zhu et al., Metall. Mater. Trans. B (accepted) | doi: 10.1007/s11663-025-03528-5
  46. "Molecular Dynamics Simulation on the Nanocutting Mechanism of Polycrystalline γ-TiAl Alloy with Spherical Defects"
    P. Zhang et al., Nano (accepted) | doi: 10.1142/S1793292025500298
  47. "A quantitative study on removal mechanism for single atomic layer removal in Cu chemical mechanical polishing based on ReaxFF MD simulations"
    M. Wang et al., J. Manuf. Proc. 141 (2025) 1385-1396 | doi: 10.1016/j.jmapro.2025.03.059
  48. "Molecular dynamics simulation of thermal conductivity of GaN"
    M. Ozsipahi et al., Int. Commun. Heat Mass Tranf. 163 (2025) 108658 | doi: 10.1016/j.icheatmasstransfer.2025.108658
  49. "Atomic-scale insights into the effect of interlayer spacing on the tensile mechanical properties of Ti-TiAl laminated composites"
    Q. Zhu et al., Mater. Today Commun. 45 (2025) 112281 | doi: 10.1016/j.mtcomm.2025.112381
  50. "Change of microstructure and mechanical state in nano-sized wiredrawing: Molecular dynamics simulation of pure magnesium"
    K.-I. Saitoh et al., Europ. J. Mech. A/Sol. 112 (2025) 105660 | doi: 10.1016/j.euromechsol.2025.105660
  51. "Effects of Intermetallic Diffusion and Layer on the Fracture Mechanism of the Al–(Si)-Coated 22MnB5 Plate by Magnetron Sputtering"
    P. Yu et al., Steel Res. Int. (accepted) 2400801 | doi: 10.1002/srin.202400801
  52. "Elucidation of atomic and magnetic structures of Al3+-doped Li-ferrite (LiFe5O8) compounds"
    S. Inckemann et al., J. Sol. St. Chem. 347 (2025) 125325 | doi: 10.1016/j.jssc.2025.125325
  53. "Superior strength-ductility synergy of Al-Si-Cu-Mg alloys achieved by regulating solute clusters and precipitates: Experimental validation and numerical simulation"
    L.-W. Xue et al., Int. J. Plast. 188 (2025) 104320 | doi: 10.1016/j.ijplas.2025.104320
  54. "Enhancing thermal stability of laser-powder bed fusion fabricated FeCoCrNi-Al alloy by introducing Al element segregation using in-situ alloying"
    X. Zhu et al., J. Mater. Science Tech. 234 (2025) 181-198 | doi: 10.1016/j.jmst.2025.03.007
  55. "Improved low-stress thermoplastic forming of TiAl alloys via dislocation behavior under mechanical vibration"
    M. Sun et al., J. Alloys Comp. 1022 (2025) 180030 | doi: 10.1016/j.jallcom.2025.180030
  56. "Molecular dynamics investigation of friction properties in FeCoNiTi high-entropy alloy coatings on titanium substrate"
    J. Ren et al., J. Mater. Sci. 60 (2025) 5442-5458 | doi: 10.1007/s10853-025-10781-1
  57. "Effect of particle size on coalescence dynamics and deformation mechanism of the Cu during hot-pressed sintering"
    X. Wang et al., J. Mater. Sci. 60 (2025) 5535-5557 | doi: 10.1007/s10853-025-10742-8
  58. "Study on Material Removal Mechanism of Non-Resonant Vibration-Assisted Scratching High-Volume Fraction SiCp/Al"
    Y. Xi et al., Micromachines 16 (2025) 360 | doi: 10.3390/mi16040360
  59. "Molecular dynamics simulation study on the tensile deformation behavior of nanotwinned Cu-Ag alloy"
    H. Li et al., Mater. Today Commun. 45 (2025) 112270 | doi: 10.1016/j.mtcomm.2025.112270
  60. "Computational analysis of plasma-wall interactions in beryllium: A detailed study of physical and chemically assisted physical sputtering"
    N.F. Mofrad et al., J. Nucl. Mater. 609 (2025) 155758 | doi: 10.1016/j.jnucmat.2025.155758
  61. "Solute Clustering in Polycrystals: Unveiling the Interplay of Grain Boundary Junction and Long-Range Solute Attraction Effects"
    T. Nenninger and F. Sansoz, Acta Mater. 290 (2025) 120946 | doi: 10.1016/j.actamat.2025.120946
  62. "Exploring Microstructure Evolution in CoCrFeNi High-Entropy Alloy During Laser Powder Bed Fusion: A Molecular Dynamics Simulation"
    Y. Shi et al., J. Alloys Comp. 1022 (2025) 179955 | doi: 10.1016/j.jallcom.2025.179955
  63. "Atomistic study of the friction and wear behaviors of Cu/SiC nanocomposite: The interaction among reinforcement particle, matrix and counterpart"
    X. Luo et al., Appl. Surf. Science 696 (2025) 163010 | doi: 10.1016/j.apsusc.2025.163010
  64. "Effects of alloying and grain boundary on primary irradiation defects in FeNiCrCoCu high entropy alloys: A molecular dynamics study"
    B. Almomani et al., Mater. Today Commun. 45 (2025) 112237 | doi: 10.1016/j.mtcomm.2025.112237
  65. "Atomistic study on the effects of short-range order on the creep behavior of TiVTaNb refractory high-entropy alloy at high temperature"
    Z.-A. Zhang et al., Acta Mater. Sinica 41 (2025) 124478 | doi: 10.1007/s10409-024-24478-x
  66. "Advances in modeling complex materials: The rise of neuroevolution potentials"
    P. Ying et al., Chem. Phys. Rev. 6 (2025) 011310 | doi: 10.1063/5.0259061
  67. "Applications of machine learning in surfaces and interfaces"
    S. Xu et al., Chem. Phys. Rev. 6 (2025) 011309 | doi: 10.1063/5.0244175
  68. "Effect of atomic porosity on the mechanical properties of aluminium polycrystalline using molecular dynamics simulation"
    N.S. Sawaran Singh et al., Res. Engin. 25 (2025) 104491 | doi: 10.1016/j.rineng.2025.104491
  69. "Molecular dynamics simulation of mechanical behaviour of Fe-Ni-Cr-Co-Cu high-entropy alloy: compressive and creep properties"
    M. Zaenudin et al., J. Phys. : Conf. Ser. 2972 (2025) 012041 | doi: 10.1088/1742-6596/2972/1/012041
  70. "Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al–Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation"
    Z. Chang et al., J. Chem. Inf. Model. 65 (2025) 3282-3293 | doi: 10.1021/acs.jcim.5c00008
  71. "Study of the effect of mechanical properties of materials on cell behaviour based on molecular dynamics simulations"
    S. Wu, MCB Mol. Cell. Biomech. 22 (2025) 1184 | doi: 10.62617/mcb1184
  72. "Study on the crack healing behavior of aluminum alloy under the action of pulse electric current"
    L. Yu et al., J. Mater. Process. Tech. 339 (2025) 118803 | doi: 10.1016/j.jmatprotec.2025.118803
  73. "Size-dependent strength superiority in multi-principal element alloys versus constituent metals: insights from machine-learning atomistic simulations"
    F. Shuang et al., Int. J. Plast. 188 (2025) 104308 | doi: 10.1016/j.ijplas.2025.104308
  74. "Effect of micro-alloying solute addition on the stacking fault energy of Al–Cu alloys: A computational and experimental approach"
    S. Roy et al., J. Appl. Phys. 137 (2025) 105103 | doi: 10.1063/5.0250234
  75. "Microcrack Healing Mechanism within Metals under Ultrasonic Cavitation Revealed by Molecular Dynamics Simulations"
    C. Zhao and X. Zhu, Langmuir 41 (2025) 6592-6602 | doi: 10.1021/acs.langmuir.4c04419
  76. "Chemical Vapor Deposition of Monolayer Graphene on Centimeter-Sized Cu(111) for Nanoelectronics Applications"
    J. Tu et al., ACS Appl. Nano Mater. 8 (2025) 4926-4939 | doi: 10.1021/acsanm.5c00588
  77. "Strengthening mechanism of additively manufactured Ti-6Al-4V titanium alloy by deformable-restoring granular α′"
    H. Li et al., Int. J. Fatigue 197 (2025) 108925 | doi: 10.1016/j.ijfatigue.2025.108925
  78. "Study on grain size dependence of shape memory effect in nanocrystalline NiTi shape memory alloys with grain size below 20 nm based on molecular dynamics simulation"
    Y. Zhang et al., Mater. Today Nano 30 (2025) 100610 | doi: 10.1016/j.mtnano.2025.100610
  79. "Molecular dynamics simulation of tensile deformation mechanisms in nanocrystalline TWIP steel"
    R. Zhang et al., J. Micromech. Molec. Phys. (accepted) | doi: 10.1142/S2424913025500018
  80. "Effect of Grain Size on Mechanical Properties and Deformation Mechanism of Nano-Polycrystalline Pure Ti Simulated by Molecular Dynamics"
    X. Zhang et al., Metals 15 (2025) 271 | doi: 10.3390/met15030271
  81. "Impact of the twin boundary on nickel-based superalloy behavior during tensile deformation using molecular dynamics"
    H. Heydari et al., J. Mater. Science 60 (2025) 5211-5231 | doi: 10.1007/s10853-025-10745-5
  82. "Transferability of machine-learning interatomic potential to α-Fe nanocrystalline deformation"
    K. Ito et al., Int. J. Mech. Sciences 291-292 (2025) 110132 | doi: 10.1016/j.ijmecsci.2025.110132
  83. "Molecular dynamics simulation of thermal conductivity of GaN"
    M. Ozsipahi et al., Int. Commun. Heat Mass Transf. 163 (2025) 108658 | doi: 10.1016/j.icheatmasstransfer.2025.108658
  84. "Influences of ultrasonic vibration on the microstructure evolution of pure aluminum during uniaxial compression"
    J. Shi et al., J. Alloys Comp. 1020 (2025) 179430 | doi: 10.1016/j.jallcom.2025.179430
  85. "Effect of temperature on the mechanical properties and anisotropy of C-plane sapphire: insights from indentation tests and MD simulations"
    D. Liu et al., Vacuum 237 (2025) 114187 | doi: 10.1016/j.vacuum.2025.114187
  86. "Solid-state dewetting of co-sputtered thin Mo-Cu films accompanied by phase separation"
    F. Li et al., Acta Mater. 289 (2025) 120889 | doi: 10.1016/j.actamat.2025.120889
  87. "Local chemical inhomogeneity enables superior strength-ductility-superelasticity synergy in additively manufactured NiTi shape memory alloys"
    Z. Li et al., Nature Communications 16 (2025) 1941 | doi: 10.1038/s41467-025-56775-0
  88. "Atomic mechanism of lithium dendrite penetration in solid electrolytes"
    B. Zhang et al., Nature Communications 16 (2025) 1906 | doi: 10.1038/s41467-025-57259-x
  89. "Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8"
    A. Roy et al., npj Materials Degradation 9 (2025) 20 | doi: 10.1038/s41529-025-00565-y
  90. "Influence of Temperature, Strain Rate, and Vacancies on the Mechanical Properties of Aluminum-Doped Bilayer Silicene"
    A.M. Barboza et al., IEEE Trans. Nanotech. 24 (2025) 134-139 | doi: 10.1109/TNANO.2025.3546749
  91. "Grain boundary diffusion cannot explain the W isotope heterogeneities of the deep mantle"
    Y. Peng et al., Nature Commun. 16 (2025) 1866 | doi: 10.1038/s41467-025-57120-1
  92. "Effect of pre-twinning on deformation mechanism of [0001]-textured nanocrystalline Mg by molecular dynamics simulation"
    H. Zhao et al., J. Mater. Res. Tech. 35 (2025) 5872-5883 | doi: 10.1016/j.jmrt.2025.02.188
  93. "Investigation of the Effect of Grain Size and Wire Size on the Mechanical and Structural Properties of Polycrystalline Ni Nano Wire Using Molecular Dynamics Simulation"
    S. Kazanç and C.A. Canbay, Turkish J. Science Tech. 20 (2025) 17-27 | doi: 10.55525/tjst.1481794
  94. "Investigation of Bauschinger effect in single and polycrystalline bulk Au with molecular dynamics simulation"
    S. Kazanç and C.A. Canbay, Molec. Simul. 51 (2025) 104-114 | doi: 10.1080/08927022.2025.2465783
  95. "Molecular Dynamics Simulation Study on the Influence of Twin Spacing and Temperature on the Deformation Behavior of Nanotwinned AgPd Alloy"
    W. Zhang et al., Nanomaterials 15 (2025) 323 | doi: 10.3390/nano15050323
  96. "Deformation mechanisms of interfacial dislocation networks in Ni/Ni3Al/Ni alloy under different directions based on Molecular Dynamics Simulation"
    X. Tang et al., Vacuum 235 (2025) 114144 | doi: 10.1016/j.vacuum.2025.114144
  97. "A Study on the Formation Process of Fe Clusters During Insulation of Cu95Fe5 Alloy"
    X. Wang et al., Processes 13 (2025) 557 | doi: 10.3390/pr13020557
  98. "Machine-learning local resistive environments of dislocations in complex concentrated alloys from data generated by molecular dynamics simulations"
    W. Li et al., Int. J. Plast. 187 (2025) 104274 | doi: 10.1016/j.ijplas.2025.104274
  99. "Twinning-induced energy-lowering structural transformation of Σ [001](210) grain boundary: A pathway to grain-boundary relaxation"
    H.-T. Xue et al., Acta Mater. 288 (2025) 120829 | doi: 10.1016/j.actamat.2025.120829
  100. "Ultra-Tough Copper–Copper Bonding by Nano-Oxide-Dispersed Copper Nanomembranes"
    Y. Teng et al., Adv. Science 12 (2025) 2408302 | doi: 10.1002/advs.202408302
  101. "Atomistic insights into the mechanical behaviors of nanocrystalline FeNiCrCoCu high entropy alloy under tension and compression"
    Y. Zhang et al., Phys. Scr. 100 (2025) 035407 | doi: 10.1088/1402-4896/adb24d
  102. "Mechanism of strength-plasticity synergy in gradient nano-grained Al0.1CoCrFeNi high-entropy alloys with different grain-size gradients"
    Y. Li et al., J. Mater. Science 60 (2025) 4035-4052 | doi: 10.1007/s10853-025-10710-2
  103. "High strength and ductility in a rare-earth free magnesium alloy processed by rotary swaging and flash annealing"
    Y. Fan et al., Communications Materials 6 (2025) 27 | doi: 10.1038/s43246-025-00736-z
  104. "Defect-Induced Li-Ion Trapping and Hopping in a Grain Boundary-Engineered Li1.3Al0.3Ti1.7(PO4)3 Solid-State Electrolyte"
    S. Ghosh et al., ACS Appl. Mater. Interfaces 17 (2025) 9460-9474 | doi: 10.1021/acsami.4c21057
  105. "On the influence of temperature on the ½⟨110⟩ screw dislocation core in uranium dioxide"
    J.-E. Suchorski et al., Acta Mater. 287 (2025) 120771 | doi: 10.1016/j.actamat.2025.120771
  106. "Damping effect of (110)⟨001⟩ symmetric tilt grain boundaries on the shock response of SiC"
    M. Shao et al., Surf. Interf. 59 (2025) 105992 | doi: 10.1016/j.surfin.2025.105992
  107. "3D-Printed High-Entropy Alloy Nanoarchitectures"
    J. Ai et al., Small 21 (2025) 2409900 | doi: 10.1002/smll.202409900
  108. "Grain boundary engineering on Cu-based electrocatalysts promotes nitrate reduction to ammonia production"
    X. Guo et al., J. Energy Chem. 106 (2025) 351-359 | doi: 10.1016/j.jechem.2025.01.036
  109. "Interface optimization by introducing Ti for strengthening graphene network/copper composites: new insight from MD simulations"
    P. Wu et al., Carbon 236 (2025) 120109 | doi: 10.1016/j.carbon.2025.120109
  110. "Atomistic Understanding of Dislocation Climb in Nitride Semiconductors: Role of Asymmetric Jogs"
    H. Yang et al., Phys. Rev. Lett. 134 (2025) 056102 | doi: 10.1103/PhysRevLett.134.056102
  111. "Effect of Grain Geometry on the Stability of Polycrystalline Pt at the Nanoscale"
    H. Fu et al., Phys. Rev. Lett. 134 (2025) 056101 | doi: 10.1016/j.mtcomm.2024.111456
  112. "Strength–ductility synergy in two-dimensional gradient nanotwinned metals"
    X. Ding et al., Mater. Today Commun. 42 (2025) 111456 | doi: 10.1016/j.msea.2024.147720
  113. "Texture evolution of magnesium alloy in semi-solid compression: Molecular dynamics simulation"
    J. Li et al., Mater. Science Engin. 923 (2025) 147720 | doi: 10.1016/j.msea.2024.147720
  114. "Process-Structure-Mechanical Property Relationships in Cu-Zr Nanoglass: Insights from Molecular Dynamics"
    A. Edalatmanesh and M. Mahnama, Mech. Mater. 203 (2025) 105274 | doi: 10.1016/j.mechmat.2025.105274
  115. "MeshAC: A 3D mesh generation and adaptation package for multiscale coupling methods"
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