引用本文:
程兆年, 张静, 郏正明, 陈年贻. 超离子导体CaF2中的Ca2+亚晶格和F-亚晶格[J]. 物理化学学报,
1991, 7(04): 390-393.
doi:
10.3866/PKU.WHXB19910402
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
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
超离子导体CaF2中的Ca2+亚晶格和F-亚晶格
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关键词:
- CaF2; 分子动力学模拟
English
Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2
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.
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Key words:
- CaF2; Molecular dynamics simulation
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