Atomsk

Le couteau suisse pour les simulations atomiques

Citations

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  1. "Deformation behavior of Cu nanowire with axial stacking fault"
    J. Veerababu et al., Mater. Res. Express (accepted) | doi: 10.1088/2053-1591/ab17c1
  2. "Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy"
    J. Hou et al., Materials 12 (2019) 1010 | doi: 10.3390/ma12071010
  3. "Heat-to-mechanical energy conversion in graphene: Manifestation of Umklapp enhancement with strain"
    D. Shiri and A. Isacsson, J. Appl. Phys. 125 (2019) 125101 | doi: 10.1063/1.5081902
  4. "Diamond tool wear mode, path and tip temperature distribution considering effect of varying rake angle and duncut/Redge ratio"
    L.N. Abdulkadir and K. Abou-El-Hossein, Surf. Topogr.: Metrol. Prop. (accepted) | doi: 10.1088/2051-672X/ab0fb7
  5. "Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression"
    A.M. Goryaeva et al., Phys. Rev. Mater. 3 (2019) 033606 | doi: 10.1103/PhysRevMaterials.3.033606
  6. "Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study"
    Q. Li et al., Nanotechnology (accepted) | doi: 10.1088/1361-6528/ab0cce
  7. "Mechanism of hardening and damage initiation in oxygen embrittlement of body-centred-cubic niobium"
    P.-J. Yang et al., Acta Mater. 168 (2019) 331-342 | doi: 10.1016/j.actamat.2019.02.030
  8. "Nanopores in nanocrystalline gold"
    J. Liu et al., Materialia 5 (2019) 100195 | doi: 10.1016/j.mtla.2018.100195
  9. "Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond"
    G. He et al., Applied Surf. Science 480 (2019) 349-360 | doi: 10.1016/j.apsusc.2019.02.229
  10. "Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO2"
    L. Sun and B. Yildiz, Phys. Rev. Mater. 3 (2019) 025801 | doi: 10.1103/PhysRevMaterials.3.025801
  11. "Dislocation dynamics in aluminum containing θ’ phase: Atomistic simulation and continuum modeling"
    V.S. Krasnikov and A.E. Mayer, Int. J. Plast. (2019) | doi: 10.1016/j.ijplas.2019.02.010
  12. "Deformation behavior of core-shell nanowire structures with coherent and semi-coherent interfaces"
    H. Ke and I. Mastorakos, J. Mater. Res. (2019) | doi: 10.1557/jmr.2018.491
  13. "First-principles study on solute-basal dislocation interaction in Mg alloys"
    C. Fang et al., J. Alloys Comp. 785 (2019) 911-917 | doi: 10.1016/j.jallcom.2019.01.262
  14. "A general method to construct dislocations in atomistic simulations"
    J.-Y. Zhang and W.-Z. Zhang, Modell. Simul. Mater. Science Engin. (accepted) | doi: 10.1088/1361-651X/ab021a
  15. "Dislocations Help Initiate the α-γ Phase Transformation in Iron - An Atomistic Study"
    J. Meiser and H.M.Urbassek, Metals 9 (2019) 90 | doi: 10.3390/met9010090
  16. "Melting of nanocrystalline gold"
    J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
  17. "Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser"
    Y. Gan and Z. Sun, Applied Optics 58 (2019) 213-218 | doi: 10.1364/AO.58.000213
  18. "Molecular adsorption and surface formation reactions of HCl, H2 and chlorosilanes on Si(100)-c(4×2) with applications for high purity silicon production"
    S. Yadav and C.V. Singh, Applied Surf. Science 475 (2019) 124-134 | doi: 10.1016/j.apsusc.2018.12.253
  19. "Tensile behavior of γ/α2 interface system in lamellar TiAl alloy via molecular dynamics"
    W. Li et al., Comput. Mater. Science 159 (2019) 397-402 | doi: 10.1016/j.commatsci.2018.12.043
  20. "Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds"
    D. Choudhuri et al., Acta Mater. 165 (2019) 420-430 | doi: 10.1016/j.actamat.2018.12.010
  21. "Observed edge radius behavior during MD nanomachining of silicon at a high uncut chip thickness"
    L.N. Abdulkadir and K.Abou-El-Hossein, Int. J. Adv. Man. Tech. (accepted) | doi: 10.1007/s00170-018-3001-y
  22. "Micro-mechanism of the effect of grain size and temperature on the mechanical properties of polycrystalline TiAl"
    J. Ding et al., Comput. Mater. Science 158 (2019) 76-87 | doi: 10.1016/j.commatsci.2018.10.019
  23. "Atomistic investigation of hydrogen embrittlement effect for symmetric and asymmetric grain boundary structures of bcc Fe"
    L. Fu and H. Fang, Comput. Mater. Science 158 (2019) 58-64 | doi: 10.1016/j.commatsci.2018.09.038
  24. "Diffusion mechanism of tools and simulation in nanoscale cutting the Ni-Fe-Cr series of Nickel-based superalloy"
    Z. Hao et al., Int. J. Mech. Sciences 150 (2019) 625-636 | doi: 10.1016/j.ijmecsci.2018.10.058
  25. "In-plane compressive behavior of graphene-coated aluminum nano-honeycombs"
    Y. Zhou et al., Comput. Mater. Science 156 (2019) 396-403 | doi: 10.1016/j.commatsci.2018.10.011
  26. "An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys"
    G. Esteban-Manzanares et al., Acta Mater. 162 (2019) 189-201 | doi: 10.1016/j.actamat.2018.09.052
  27. "Best practices for foundations in molecular simulations"
    E. Braum et al., Living J. Comp. Mol. Sci. 1 (2019) 5957 | doi: 10.33011/livecoms.1.1.5957
  28. "Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa"
    P. Hirel et al., Phys. Chem. Miner. 46 (2019) 37-49 | doi: 10.1007/s00269-018-0985-7
  29. "Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films"
    A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) | https://mspace.lib.umanitoba.ca/handle/1993/33601
  30. "Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery"
    X. Fan et al., Science Advances 4 (2018) eaau9245 | doi: 10.1126/sciadv.aau9245
  31. "An atomistic study on the role of grain boundary segregated carbon and nitrogen on the tensile properties of nanocrystalline ferrite"
    A.T. AlMotasem, Int. J. Curr. Adv. Res. 7 (2018) 16051-16057 | doi: 10.24327/ijcar.2018160572947
  32. "Synthesis, Mass Spectrometry and Atomic Structural Analysis of Au~2000(SR)~290 Nanoparticles"
    S. Vergara et al., J. Phys. Chem. C 122 (2018) 26733-26738 | doi: 10.1016/j.commatsci.2018.10.011
  33. "Modeling Amorphous Microporous Polymers for CO2 Capture and Separations"
    G. Kupgan et al., Chem. Rev. 118 (2018) 5488-5538 | doi: 10.1021/acs.chemrev.7b00691
  34. "Investigation of Si/3C-SiC interface properties using classical molecular dynamics"
    A. Samanta and I. Grinberg, J. Applied Phys. 124 (2018) 175110 | doi: 10.1063/1.5042203
  35. "Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu–graphene nanolayered composites under shear loading"
    S. Zhang et al., Phys. Chem. Chem. Phys. 20 (2018) 23694-23701 | doi: 10.1039/C8CP04481C
  36. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  37. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
  38. "Grain Boundary Plays the Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study"
    K. Lu et al., J. Phys. Chem. C 122 (2018) 23191-23199 | doi: 10.1021/acs.jpcc.8b07650
  39. "Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study"
    K.V. Reddy and S. Pal, J. Mol. Model. 24 (2018) 277 | doi: 10.1007/s00894-018-3813-6
  40. "Ag-Se phase diagram calculation associating molecular dynamics simulation"
    V.B. Rajkumar and S. Chen, Calphad 63 (2018) 51-60 | doi: 10.1016/j.calphad.2018.08.004
  41. "First Principles Investigation of HCl, H2, and Chlorosilane Adsorption on Cu3Si Surfaces with Applications for Polysilicon Production"
    S. Yadav and C.V. Singh, J. Phys. Chem. C 122 (2018) 20252-20260 | doi: 10.1021/acs.jpcc.8b04460
  42. "A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys"
    P. Parajuli et al., Phys. Status Sol. A 215 (2018) 1800240 | doi: 10.1002/pssa.201800240
  43. "Generalized Continua Concepts in Coarse-Graining Atomistic Simulations"
    S. Xu et al., Book Chapter in Generalized Models and Non-classical Approaches in Complex Materials 2 (2018) 237-260 | Link to the Chapter
  44. "Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation"
    B. Wang et al., Comput. Mater. Science 152 (2018) 85-92 | doi: 10.1016/j.commatsci.2018.05.033
  45. "Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation"
    F. Rahmani et al., J. Nanopart. Res. 20 (2018) 133 | doi: 10.1007/s11051-018-4237-z
  46. "Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper"
    K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science 129 (2018) 47-62 | doi: 10.1016/j.ijengsci.2018.04.004
  47. "Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment"
    S. Shityakov et al., Nano 13 (2018) 1850026 | doi: 10.1142/S1793292018500261
  48. "Effect of twist boundary angle on deformation behavior of <100> FCC copper nanowires"
    S.K. Paul, Comput. Mater. Science 150 (2018) 24-32 | doi: 10.1016/j.commatsci.2018.03.059
  49. "Nature of creep deformation in nanocrystalline Tungsten"
    S. Saha and M. Motalab, Comput. Mater. Science 149 (2018) 360-372 | doi: 10.1016/j.commatsci.2018.03.040
  50. "Molecular dynamics simulations of structural and melting properties of Li2SiO3"
    S. Ma et al., Ceram. Int. 44 (2018) 3381-3387 | doi: 10.1016/j.ceramint.2017.11.128
  51. "Influence of local stresses on motion of edge dislocation in aluminum"
    V.S. Krasnikov and A.E. Mayer, Int. J. Plast. 101 (2018) 170-187 | doi: 10.1016/j.ijplas.2017.11.002
  52. "AACSD: An atomistic analyzer for crystal structure and defects"
    Z.R. Liu and R.F. Zhang, Comput. Phys. Comm. 222 (2018) 229-239 | doi: 10.1016/j.cpc.2017.07.026
  53. "Stability and kinetics of helium interstitials in boron carbide from first principles"
    A. Schneider et al., J. Nuc. Mater. 496 (2017) 157-162 | doi: 10.1016/j.jnucmat.2017.09.020
  54. "Screw dislocation mediated solution strengthening of substitutional α-Ti alloys - First principles investigation"
    P. Kwasniak and H. Garbacz, Acta Mater. 141 (2017) 405-418 | doi: 10.1016/j.actamat.2017.09.028
  55. "Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics"
    A.T. AlMotasem et al., Tribol. Lett. 65 (2017) 101 | doi: 10.1007/s11249-017-0876-y
  56. "Study of the effects of grain size on the mechanical properties of nanocrystalline copper using molecular dynamics simulation with initial realistic samples"
    A. Rida et al., Philos. Mag. 97 (2017) 2387-2405 | doi: 10.1080/14786435.2017.1334136
  57. "Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3 - Screw and edge [001] dislocations"
    A. Goryaeva et al., Phys. Chem. Minerals 44 (2017) 521-533 | doi: 10.1007/s00269-017-0879-0
  58. "Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential"
    S. Mahendran et al., Modelling Simul. Mater. Sci. Eng. 25 (2017) 054002 | doi: 10.1088/1361-651X/aa6efa
  59. "Investigation on mechanical properties of polycrystalline W nanowire"
    S. Saha et al., Comput. Mater. Science 136 (2017) 52-59 | doi: 10.1016/j.commatsci.2017.04.025
  60. "Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations"
    P. Dungriyal et al., Procedia Eng. 173 (2017) 1975-1982 | doi: 10.1016/j.proeng.2017.02.458
  61. "Mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus"
    P. Cao et al., Nanotechnology 28 (2017) 045702 | doi: 10.1088/1361-6528/28/4/045702
  62. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
    M.D. Skarlinski, PhD Thesis, University of Rochester (2016) | http://hdl.handle.net/1802/30860
  63. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  64. "Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium"
    M. Itakura et al., Phys. Rev. Lett. 116 (2016) 225501 | doi: 10.1103/PhysRevLett.116.225501
  65. "Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms"
    M. Chen et al., J. Chem. Theory Comput. 12 (2016) 2950-2963 | doi: 10.1021/acs.jctc.6b00326
  66. "From glissile to sessile: Effect of temperature on <110> dislocations in perovskite materials"
    P. Hirel et al., Scripta Mater. 120 (2016) 67-70 | doi: 10.1016/j.scriptamat.2016.04.001
  67. "The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO3 bridgmanite"
    P. Hirel et al., Acta Mater. 106 (2016) 313-321 | doi: 10.1016/j.actamat.2016.01.019
  68. "Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields"
    X.-Y. Sun et al., Int. J. Plast. 77 (2015) 75-89 | doi: 10.1016/j.ijplas.2015.10.003
  69. "Dislocations in SrTiO3: Easy To Reduce but Not so Fast for Oxygen Transport"
    D. Marrocchelli et al., J. Am. Chem. Soc. 137 (2015) 4735-4748 | doi: 10.1021/ja513176u