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

页码：5762 / 5765

页数：4

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