MONTE-CARLO SIMULATION OF THE CAF2

被引：3
|
作者：
MONTANI, RA
机构：
[1] Universidad National del Sur, Laboratorio de Fisicoquímica Inorgánica, 8000-Bahía Bianca
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 11期
关键词：
D O I：
10.1063/1.466784
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 Monte Carlo simulation of CaF2 in the canonical ensemble was carried but using the. Metropolis algorithm and the Soft-Core and Born-Mayer-Huggins potentials. By studying the behavior of the mean square displacement and the specific heat, the existence of a transition to a superionic phase at about 1470 K was confirmed. A partial occupation of the interstitial sites in this superionic phase was also found.
引用
收藏
页码：8381 / 8384
页数：4
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