Surface interface and stacking fault energies of magnesium from first principles calculations

被引：85
|
作者：
Smith, A. E. [1 ,2 ]
机构：
[1] Monash Univ, Sch Phys, Clayton, Vic 3800, Australia
[2] Monash Univ, ARC Ctr Excellence Design Light Met, Clayton, Vic 3800, Australia
来源：
SURFACE SCIENCE | 2007年 / 601卷 / 24期
基金：
澳大利亚研究理事会;
关键词：
density functional calculations; surface energy; magnesium; defects;
D O I：
10.1016/j.susc.2007.06.055
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：
Properties of magnesium have been calculated for bulk, surface and stacking faults, regarded as homogeneous interfaces, using density functional theory within a plane wave pseudopotential technique. Using a supercell approach, stacking fault energies have been determined for intrinsic, extrinsic and twin-like structures for the basal plane together with generalised stacking fault energies on basal, pyramidal and prismatic planes. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：5762 / 5765
页数：4
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