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Das Schweizer Taschenmesser der Atomsimulationen

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Wenn Sie Atomsk in Ihrer Arbeit verwenden, wird das Zitieren des folgenden Artikels sehr dankbar sein:

Atomsk wurde in den folgenden veröffentlichten Werken zitiert. Vielen Dank an ihre Autoren!

    2026
  1. "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
  2. "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
  3. "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
  4. "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
  5. "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
    6. 2025
  6. "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
  7. "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
  8. "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
  9. "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
  10. "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
  11. "Frictional Unlocking and Energy-Controlled Constrained Densification in Nanoparticle Networks"
    N.F.G.M. Bigan et al., ACS Nano (accepted) | doi: 10.1021/acsnano.5c15149
  12. "Premelting in dissolution of cemented carbides"
    M. Nourazar and P.A. Korzhavyi, Phys. Rev. Materials 9 (2025) 103404 | doi: 10.1103/35tp-fss7
  13. "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
  14. "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
  15. "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
  16. "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
  17. "Molecular Dynamics Study on Rotation–Assisted Nanocrystalline Grinding of Gallium Nitride/Aluminum Nitride Layered Heterostructures"
    M. Gong et al., Adv. Theory Simul. (accepted) e01261 | doi: 10.1002/adts.202501261
  18. "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
  19. "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
  20. "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
  21. "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
  22. "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
  23. "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
  24. "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
  25. "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
  26. "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 (accepted) | doi: 10.1007/s11661-025-08003-z
  27. "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
  28. "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
  29. "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
  30. "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
  31. "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
  32. "Sintering and agglomeration mechanisms of Fe2O3-CaO-K2CO3 ternary system in biomass-fueled chemical looping combustion process: Experimental and molecular dynamics simulation study"
    Y. Zheng et al., Chem. Engin. J. 524 (2025) 169315 | doi: 10.1016/j.cej.2025.169315
  33. "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
  34. "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
  35. "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
  36. "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
  37. "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
  38. "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
  39. "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
  40. "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
  41. "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
  42. "Revealing a Pathway for Low-Temperature Recrystallization in Germanium"
    G. Velişa et al., Adv. Science (accepted) e07630 | doi: 10.1002/advs.202507630
  43. "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. (accepted) | doi: 10.1002/adts.202501245
  44. "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
  45. "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
  46. "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
  47. "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
  48. "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
  49. "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
  50. "Microvoids Enhance the Low-Cycle Fatigue Resistance of TiAl Alloys"
    H. Jin et al., Crystals 15 (2025) 833 | doi: 10.3390/cryst15100833
  51. "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
  52. "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
  53. "Mechanistic insights into photoplasticity of CdTe"
    K. Luo et al., Int. J. Mech. Sciences 305 (2025) 110765 | doi: 10.1016/j.ijmecsci.2025.110765
  54. "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
  55. "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
  56. "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
  57. "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
  58. "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
  59. "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
  60. "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
  61. "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
  62. "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
  63. "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
  64. "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
  65. "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
  66. "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
  67. "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
  68. "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
  69. "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
  70. "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
  71. "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
  72. "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
  73. "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
  74. "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
  75. "Revealing a Pathway for Low-Temperature Recrystallization in Germanium"
    G. Velişa et al., Adv. Science (accepted) e07630 | doi: 10.1002/advs.202507630
  76. "Mechanical Properties of Bicrystal-Inspired Lattice Structures Fabricated by Additive Manufacturing"
    H.-S. Lee, Crystals 15 (2025) 757 | doi: 10.3390/cryst15090757
  77. "Effect of Carbon-Vacancy on Microwave Heating Characteristics of 3C-SiC"
    T.L. Dora and R.R. Mishra, J. Mater. Eng. Perform. (accepted) | doi: 10.1007/s11665-025-11791-5
  78. "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
  79. "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
  80. "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
  81. "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
  82. "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
  83. "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
  84. "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
  85. "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
  86. "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
  87. "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
  88. "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
  89. "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
  90. "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
  91. "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
  92. "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
  93. "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
  94. "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
  95. "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
  96. "Effects of Grain Size on Mechanical Properties of Nanopolycrystalline Fe-Al Alloy"
    X. Liu et al., Processes 13 (2025) 2462 | doi: 10.3390/pr13082462
  97. "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
  98. "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
  99. "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
  100. "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
  101. "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
  102. "Predicting grain boundary segregation in magnesium alloys: An atomistically informed machine learning approach"
    Z. Xie et al., J. Magn. Alloys 13 (2025) 2636-2650 | doi: 10.1016/j.jma.2025.03.021
  103. "The effect mechanism of microstructure and impact toughness on M50 bearing steel under electroshock treatment: Experiments and atomic simulation"
    L. Chen et al., Mater. Design 256 (2025) 114367 | doi: 10.1016/j.matdes.2025.114367
  104. "Mechanical response of defective AlCoCrFeNi high-entropy alloys: Influence of void geometry and distribution"
    T.-N. Vu et al., Physica B: Condens. Matt. 715 (2025) 417619 | doi: 10.1016/j.physb.2025.417619
  105. "Equivalence analysis between quasi-coarse-grained and atomistic simulations"
    D.-D. Jiang et al., Comput. Phys. Commun. 316 (2025) 109780 | doi: 10.1016/j.cpc.2025.109780
  106. "Spallation strength and microstructural damage evolution in TC4 titanium alloy subjected to high-velocity impact"
    X. Cai et al., J. Alloys Comp. 1037 (2025) 182451 | doi: 10.1016/j.jallcom.2025.182451
  107. "Berry curvature induced intrinsic spin Hall effect in the light-element-based CrN system for magnetization switching"
    G.K. Shukla et al., Phys. Rev. B 112 (2025) 035166 | doi: 10.1103/rzhb-6ytx
  108. "Atomic-scale study of crack-arresting mechanism in dual-phase crystals with different dislocation density gradients in typical ferrous alloy"
    J. Wang et al., Molec. Simul. 51 (2025) 852-865 | doi: 10.1080/08927022.2025.2535591
  109. "Optimizing the dual-phase heterostructured Ag-Cu-Ga alloys through In content adjustment and heat treatment processes to achieve an outstanding strength-ductility synergy"
    H. Yang et al., J. Alloys Comp. 1036 (2025) 181998 | doi: 10.1016/j.jallcom.2025.181998
  110. "⟨a⟩ screw dislocation triggered {1011} twinning in magnesium"
    X.-Y. Li et al., Scripta Mater. 268 (2025) 116853 | doi: 10.1016/j.scriptamat.2025.116853
  111. "Multi-fidelity neural network–based prediction of tensile strength of high-entropy alloy (FeNiCoCrCu) using molecular dynamics data"
    N.E.E. Khan Chowdhury et al., J. Molec. Model. 31 (2025) 214 | doi: 10.1007/s00894-025-06439-z
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    L. Chen et al., Met. Mater. Int. (accepted) | doi: 10.1007/s12540-025-02015-5
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    T. Yi, J. Mech. Sci. Technol. (accepted) | doi: 10.1007/s12206-025-2301-z
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    L. Chen et al., Vacuum 239 (2025) 114454 | doi: 10.1016/j.vacuum.2025.114454
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  191. "Modelling an amorphous biochar structure using classical molecular dynamics simulations"
    S.A. Yakandawala et al., Pure and Applied Chemistry (accepted) | doi: 10.1515/pac-2024-0327
  192. "Phonon Scattering and Thermal Transport in PbSe and Medium Entropy Thermoelectric PbSe0.5Te0.25S0.25 with Defects of Different Dimensions"
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    W. Liu et al., Mater. Design 253 (2025) 113889 | doi: 10.1016/j.matdes.2025.113889
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  197. "Study on grain size dependence of mechanical properties of nano-grained Cu–Ni alloy thin films using molecular dynamics and pulsed electrodeposition"
    H. Kumar et al., Mater. Science Tech. (accepted) | doi: 10.1177/02670836251342323
  198. "A comparative study of carbon nanotubes and graphene for metal matrix Composites: Insights from simulation and experimentation"
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  415. "Zn segregation in BCC Fe grain boundaries and its role in liquid metal embrittlement revealed by atomistic simulations"
    H. Mei et al., J. Mater. Science Tech. (accepted) | doi: 10.1016/j.jmst.2024.10.052
  416. "Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field"
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  420. "Atomistic Simulations of Mechanical Properties and Deformation Mechanism of Gradient Nanograined α-Ti"
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  421. "Microstructure evolution from homogeneous as-cast state to annealed heterogeneous structure and mechanical properties of Al-Zn-Mg-Cu alloys with trace TiB2 particles"
    D. Li et al., Mater. Design 247 (2024) 113452 | doi: 10.1016/j.matdes.2024.113452
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  425. "Ultrafast Symmetry Control in Photoexcited Quantum Dots"
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  426. "General-purpose machine-learned potential for 16 elemental metals and their alloys"
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  434. "Edge dislocations, alloy composition, and grain boundaries effects on the mechanical properties in NiCo binary alloy"
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  435. "Molecular Dynamics Study on the Interactions of 1/2[110] Edge Dislocations with Voids and Ni3Al Precipitates in FCC Ni"
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  436. "Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials"
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  437. "Hierarchically Structured Ceramic Coatings Based on Zirconia and Magnesium Oxide with High Toughness"
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