Anisotropic lattice distortions in random alloys from first-principles theory

被引：583

作者：

Vitos, L ^{[1
]}

Abrikosov, IA

Johansson, B

机构：

[1] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.87.156401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Within the framework of the exact muffin-tin orbitals EMTO) theory we have developed a new method to calculate the total energy for random substitutional alloys. The problem of disorder is treated within the coherent potential approximation (CPA), and the total energy is obtained using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for determination of energy changes due to anisotropic lattice distortions in random alloys. In particulars we calculate the elastic constants of the Cu-rich face centered cubic Cu-Zn alloys (alpha -brass) and optimize the c/a ratio for the hexagonal Zn-rich alloys for both the epsilon and eta phases.

引用

页码：156401 / 156401

页数：4

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