物理化学学报 >> 1991, Vol. 7 >> Issue (04): 390-393.doi: 10.3866/PKU.WHXB19910402

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超离子导体CaF2中的Ca2+亚晶格和F-亚晶格

程兆年; 张静; 郏正明; 陈年贻   

  1. 中国科学院上海冶金研究所,中国科学院计算机化学开放实验室,上海 200050
  • 收稿日期:1991-02-07 修回日期:1991-03-30 发布日期:1991-08-15
  • 通讯作者: 程兆年

Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2

Cheng Zhao-Nian; Zhang Jing; Jia Zheng-Ming; Chen Nian-Yi   

  1. Shanghai Institute of Metallurgy, Academia Sinica, Laboratory of Computer Chemistry, Academia Sinica, Shanghai 200050
  • Received:1991-02-07 Revised:1991-03-30 Published:1991-08-15
  • Contact: Cheng Zhao-Nian

关键词: CaF2, 分子动力学模拟

Abstract: In the molecular dynamics study of the superionic conductor CaF_2, the structures of Ca~(2+) sublattice and F~- sublattice have been investigated based on the bond spherical harmonies method. The simulation temperatures are 1400, 1590 and 2000K and the pair potential used in the simulation is Born-Huggins-Mayer (BHM)potential. The bond order parameters Q_l have been calculated both for the computer-generated instantaneuos configurations from the simulation system and for the standard configurations from the normal distribution model of bond orientation. The comparison of Q_l between the molecular dynamics simulation and the normal distribution model shows that not only Ca~(2+) ions keep their original FCC frame stably, but in the F~- case there is a great deal of deformation at random from the original F~- sublattice.

Key words: CaF2, Molecular dynamics simulation