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

页码：8381 / 8384

页数：4

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