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Citation: Cheng Zhao-Nian, Zhang Jing, Jia Zheng-Ming, Chen Nian-Yi. Ca²⁺ Sublattice and F^- Sublattice in Superionic Conductor CaF₂[J]. Acta Physico-Chimica Sinica, ;1991, 7(04): 390-393. doi: 10.3866/PKU.WHXB19910402 shu

Ca²⁺ Sublattice and F^- Sublattice in Superionic Conductor CaF₂

1.
Shanghai Institute of Metallurgy, Academia Sinica, Laboratory of Computer Chemistry, Academia Sinica, Shanghai 200050

Received Date: 7 February 1991
Available Online: 15 August 1991

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.
- CaF₂; Molecular dynamics simulation
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Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2

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通讯作者: 陈斌, bchen63@163.com

Ca²⁺ Sublattice and F^- Sublattice in Superionic Conductor CaF₂