Molecular dynamics simulation of high pressure phases of CuCl and CuBr

被引：34

作者：

Sekkal, W ^{[1
]}

Aourag, H ^{[1
]}

Certier, M ^{[1
]}

机构：

[1] Univ Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1998年 / 59卷 / 08期

关键词：

D O I：

10.1016/S0022-3697(98)00038-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural properties of copper halides in their zinc-blende, NaCl and intermediate structures have been calculated using a three-body empirical Tersoff potential coupled with a molecular dynamics simulation. This study predicts the presence of:cation disorder at elevated temperature within the high pressure rocksalt structured phase of CuCl. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：1293 / 1301

页数：9

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