1ST-PRINCIPLES CALCULATION OF STACKING-FAULT ENERGIES IN SUBSTITUTIONALLY DISORDERED ALLOYS

被引：25

作者：

MACLAREN, JM

GONIS, A

SCHADLER, G

机构：

[1] LAWRENCE LIVERMORE NATL LAB, DEPT CHEM & MAT SCI, LIVERMORE, CA 94550 USA

[2] SWISS FED INST TECHNOL, FESTKORPERPHYS LAB, CH-8092 ZURICH, SWITZERLAND

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.45.14392

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A generalization of the coherent-potential approximation to two-dimensional defects in substitutionally disordered alloys, based on the layer Korringa-Kohn-Rostoker method, is presented. We illustrate the method with ab initio, self-consistent total-energy calculations implemented within the muffin-tin approximation of intrinsic stacking-fault energies in various Cu1-xZnx alloys (x=0, 0.1, 0.2, and 0.3). Excellent agreement is found between calculated fault energies and experimentally determined values.

引用

页码：14392 / 14395

页数：4

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