MOLECULAR DYNAMICS SIMULATION OF VACANCY PROPERTIES IN PLASTIC ADAMANTANE.

被引：0
|
作者：
Meyer, M. [1 ]
Marhic, C. [1 ]
机构：
[1] Cent d'Etudes Nucleaires de Saclay,, Section de Recherches de Metallurgie, Physique, Gif-sur-Yvette, Fr, Cent d'Etudes Nucleaires de Saclay, Section de Recherches de Metallurgie Physique, Gif-sur-Yvette,
来源：
Physica B: Physics of Condensed Matter & C: Atomic, Molecular and Plasma Physics, Optics | 1984年 / 131卷 / 1-3期
关键词：
CRYSTALS; -; Structure;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Molecular dynamics simulation techniques are used to calculate the formation energy of a single vacancy in plastic adamantane. Two different temperatures are investigated, 310 K and 400 K. The formation energies calculated for these two temperatures do not differ significantly. There is no translational relaxation around the vacancy, but there is a noticeable increase of orientational disorder in the neighborhood of the point defect.
引用
收藏
页码：249 / 255
相关论文
共 50 条
  • [21] A MOLECULAR-DYNAMICS SIMULATION OF THE PLASTIC PHASE OF HEXACHLOROETHANE
    CRIADO, A
    MUNOZ, A
    MOLECULAR PHYSICS, 1994, 83 (04) : 815 - 833
  • [22] The prediction and assessment of properties for high energy density fuel-Adamantane derivatives: The combined DFT and molecular dynamics simulation
    Ma, Jialing
    Yin, Lifei
    Ling, Lixia
    Zhang, Riguang
    Yan, Guochun
    Wang, Jianli
    Lu, Weimin
    Li, Yi
    Wang, Baojun
    FUEL, 2023, 343
  • [23] Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
    Mudrick, Mark
    Eisenbach, Markus
    Perera, Dilina
    Landau, David P.
    JOURNAL OF CHEMICAL PHYSICS, 2025, 162 (05):
  • [24] The vacancy diffusion near diamond (001) surface by molecular dynamics simulation
    Hu, XJ
    Dai, YB
    He, YC
    Shen, HS
    Li, RB
    ACTA PHYSICA SINICA, 2002, 51 (06) : 1388 - 1392
  • [25] The vacancy diffusion near diamond (001) surface by molecular dynamics simulation
    Hu, Xiao-Jun
    Dai, Yong-Bing
    He, Xian-Chang
    Shen, He-Sheng
    Li, Rong-Bin
    Wuli Xuebao/Acta Physica Sinica, 2002, 51 (06):
  • [26] Molecular Dynamics Simulation on the Effects of Vacancy Defects on the Sensitivity，Mechanical Properties and Detonation Performance of TKX-50
    Guo Z.-W.
    Hao G.-Z.
    Hu Y.-B.
    Feng X.-J.
    Yang J.-Q.
    Jiang W.
    Hanneng Cailiao/Chinese Journal of Energetic Materials, 2023, 31 (03): : 277 - 285
  • [27] Effects of Vacancy Concentration and Temperature on Mechanical Properties of Single-Crystal γ-TiAl Based on Molecular Dynamics Simulation
    Feng Ruicheng
    Cao Hui
    Li Haiyan
    Rui Zhiyuan
    Yan Changfeng
    HIGH TEMPERATURE MATERIALS AND PROCESSES, 2018, 37 (02) : 113 - 120
  • [28] Plastic behavior of nanophase Ni: A molecular dynamics computer simulation
    VanSwygenhoven, H
    Caro, A
    APPLIED PHYSICS LETTERS, 1997, 71 (12) : 1652 - 1654
  • [29] MOLECULAR-DYNAMICS SIMULATION OF THE PLASTIC PHASE OF SOLID METHANE
    BOUNDS, DG
    KLEIN, ML
    PATEY, GN
    JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10): : 5348 - 5356
  • [30] Molecular dynamics simulation of plastic deformation and failure of metallic glasses
    Kostenkov, SN
    Shudegov, VE
    GLASS PHYSICS AND CHEMISTRY, 1997, 23 (06) : 470 - 473
12345