First-principles calculations for vacancy formation energies in Cu-based alloys

被引：5

作者：

Asato, M

Hoshino, T

机构：

[1] Tokyo Metropolitan Coll Technol, Dept Gen Educ, Tokyo 1400011, Japan

[2] Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 4328561, Japan

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2004年 / 272卷

关键词：

density functional theory; GGA; KKR-Green's function method; vacancy formation energy; direct configurational averaging method;

D O I：

10.1016/j.jmmm.2003.12.103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present the first-principles calculations for the vacancy formation energies in Cu-based alloys. The calculations are based on the generalized-gradient approximation in density functional theory and apply the Korringa-Kohn-Rostoker Green's function method for impurity calculations. The alloy effect is taken into account by the direct configurational averaging method. The calculated results reproduce quantitatively well the experimental vacancy formation energies obtained from the positron annihilation measurement. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：1372 / 1373

页数：2

共 6 条

[1] Full-potential KKR calculations for point defect energies in metals, based on the generalized-gradient approximation: II. Impurity-impurity interaction energies and phase diagrams [J].