ENERGETICS OF POINT AND PLANAR DEFECTS IN ALUMINUM FROM 1ST-PRINCIPLES CALCULATIONS

被引：34

作者：

DENTENEER, PJH

SOLER, JM

机构：

[1] CATHOLIC UNIV NIJMEGEN,FAC SCI,ELECTR STRUCT MAT GRP,6525 ED NIJMEGEN,NETHERLANDS

[2] UNIV AUTONOMA MADRID,DEPT FIS MAT CONDENSADA C-III,E-28049 MADRID,SPAIN

来源：

SOLID STATE COMMUNICATIONS | 1991年 / 78卷 / 10期

关键词：

D O I：

10.1016/0038-1098(91)90243-O

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Formation energies of the vacancy and self-interstitial in Al, as well as energies of intrinsic, extrinsic, and twin-boundary stacking faults are calculated from first-principles. The electronic structure and forces on the atoms are calculated in the framework of the Augmented Plane Wave method using new algorithms proposed by Williams and Soler, enabling an ab initio approach to long-standing questions on defects in metals.

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页码：857 / 861

页数：5

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