POTENTIALS FOR MOLECULAR DYNAMICS SIMULATION OF SILICATE GLASSES

被引：10
|
作者：
Vessal, B. [1 ,2 ]
Amini, M. [3 ]
Leslie, M. [4 ]
Catlow, C. R. A. [5 ]
机构：
[1] Keele Univ, Dept Chem, Keele ST5 5BG, Staffs, England
[2] Rutherford Appleton Lab, Atlas Ctr, Didcot OX11 0QX, Oxon, England
[3] Isfahan Univ Technol, Dept Phys, Esfahan, Iran
[4] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England
[5] Royal Inst Great Britain, London W1X 4BS, England
来源：
MOLECULAR SIMULATION | 1990年 / 5卷 / 1-2期
关键词：
Silica; ab initio potential; high pressure;
D O I：
10.1080/08927029008022407
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new potential model has been developed for the simulation of amorphous silica based on the ab initio potential model of Pyper. This model promises to be of value in the simulation of silica at high pressures.
引用
收藏
页码：1 / 7
页数：7
相关论文
共 50 条
  • [41] The structure of bioactive silicate glasses: New insight from molecular dynamics simulations
    Tilocca, Antonio
    Cormack, Alastair N.
    de Leeuw, Nora H.
    CHEMISTRY OF MATERIALS, 2007, 19 (01) : 95 - 103
  • [42] Structure and dynamics of silicate glasses and melts
    Farnan, I
    Dove, MT
    MINERALOGICAL MAGAZINE, 2000, 64 (03) : 373 - 376
  • [43] Carbon dioxide in silicate melts: A molecular dynamics simulation study
    Guillot, Bertrand
    Sator, Nicolas
    GEOCHIMICA ET COSMOCHIMICA ACTA, 2011, 75 (07) : 1829 - 1857
  • [44] Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
    Cormack, AN
    Du, J
    Zeitler, TR
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (14) : 3193 - 3197
  • [45] Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure
    Pota, M.
    Pedone, A.
    Malavasi, G.
    Durante, C.
    Cocchi, M.
    Menziani, M. C.
    COMPUTATIONAL MATERIALS SCIENCE, 2010, 47 (03) : 739 - 751
  • [46] A MOLECULAR DYNAMICS SIMULATION MECHANISM WITH IMPRECISE INTERATOMIC POTENTIALS
    Tran, Anh V.
    Wang, Yan
    Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME), 2015, : 131 - 138
  • [47] Molecular Dynamics Simulation of ZnS using Interatomic Potentials
    Khan, M. Ajmal
    Sultan, Badriah S. A.
    Bouarissa, Nadir
    Wahab, M. A.
    PROCEEDINGS OF THE FIFTH SAUDI PHYSICAL SOCIETY CONFERENCE (SPS5), 2011, 1370
  • [48] Spectral mode assignment for binary silicate glasses using molecular dynamics simulations
    Upadhyay, A. K.
    Sebeck, K.
    Kieffer, J.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2012, 358 (23) : 3348 - 3354
  • [49] Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
    Cormack, AN
    Du, J
    Zeitler, TR
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2003, 323 (1-3) : 147 - 154
  • [50] Slow and fast dynamics in silicate glasses
    Habasaki, J
    Hiwatari, Y
    KOBUNSHI RONBUNSHU, 1999, 56 (05) : 269 - 281
12345