Behavior of the elastic and mechanical properties of Ba2BiTaO6 compound under pressure changes

被引：8
作者：
Carvalho, E. F. V.
Diniz, E. M.
Paschoal, C. W. A. [1 ]
机构：
[1] Univ Fed Maranhao, CCET, Dept Fis, BR-65085580 Sao Luis, Maranhao, Brazil
[2] Univ Fed Minas Gerais, ICEx, Dept Fis, BR-31270901 Belo Horizonte, MG, Brazil
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 40卷 / 03期
关键词：
Ba2BiTaO6; atomistic simulation; phase transition;
D O I：
10.1016/j.commatsci.2007.01.020
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work we have employed atomistic simulation to model some mechanical and elastic properties of the Ba2BiTaO6 compound under pressure changes. For this, we have assumed an interionic pairwise potential data that fit well the compound structure at room pressure and temperature. The potential is very sensitive to the structural phase transition induced by the hydrostatic pressure that this compound undergoes at around 4 GPa. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：417 / 420
页数：4
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