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
  • [21] Molecular dynamics simulation of metallic glasses.
    Goddard, WA
    Cagin, T
    Qi, Y
    Strachan, A
    Wang, G
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 219 : U282 - U282
  • [22] Molecular dynamics simulation of sodium borosilicate glasses
    Gou, F
    Greaves, GN
    Smith, W
    Winter, R
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2001, 293 : 539 - 546
  • [23] Molecular dynamics simulation of radiation damage in glasses
    Delaye, J. -M.
    Peuget, S.
    Bureau, G.
    Calas, G.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2011, 357 (14) : 2763 - 2768
  • [24] MOLECULAR-DYNAMICS SIMULATION OF HEAVY-METAL FLUORIDE GLASSES - COMPARISON OF BUCKINGHAM AND BHM POTENTIALS
    GRUEHUT, S
    MACFARLANE, DR
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 1995, 184 : 356 - 362
  • [25] The medium range structure of sodium silicate glasses: a molecular dynamics simulation (vol 349, pg 66, 2004)
    Du, J
    Cormack, AN
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2005, 351 (10-11) : 956 - 956
  • [26] MOLECULAR-DYNAMICS SIMULATION OF AMORPHOUS ZINC SILICATE
    ROSENTHAL, AB
    GAROFALINI, SH
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 1986, 87 (1-2) : 254 - 262
  • [27] Properties of planetary silicate melts by molecular dynamics simulation
    Dufils, Thomas
    Sator, Nicolas
    Guillot, Bertrand
    CHEMICAL GEOLOGY, 2018, 493 : 298 - 315
  • [28] Shell-model molecular dynamics calculations of modified silicate glasses
    Tilocca, A
    de Leeuw, NH
    Cormack, AN
    PHYSICAL REVIEW B, 2006, 73 (10)
  • [29] Electronic polarization in mixed alkali silicate glasses: a molecular dynamics study
    Matsumoto, Hiroshige
    Shigesato, Yuzo
    Yasui, Itaru
    Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes & Review Papers, 1996, 35 (4 A): : 2251 - 2252
  • [30] The local atomic environment of oxygen in silicate glasses from molecular dynamics
    Mountjoy, Gavin
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (18-21) : 1849 - 1853
12345