HCP-TO-BCC PRESSURE-INDUCED TRANSITION IN MG SIMULATED BY AB-INITIO MOLECULAR-DYNAMICS

被引：30
|
作者：
WENTZCOVITCH, RM [1 ]
机构：
[1] UCL, DEPT GEOL SCI, LONDON WC1E 6BT, ENGLAND
来源：
PHYSICAL REVIEW B | 1994年 / 50卷 / 14期
关键词：
D O I：
10.1103/PhysRevB.50.10358
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The hcp-to-bcc pressure-induced transformation in Mg is simulated at finite temperatures using a recently developed ab initio molecular-dynamics algorithm with variable cell shape. The process is induced in both directions by preparing the parent phase within the thermodynamical stability field of the daughter phase and allowing it to evolve. In both cases, the structural dynamical evolution proceeds according to the Burgers mechanism for this transition.
引用
收藏
页码：10358 / 10361
页数：4
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