Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase

被引：15

作者：

Kabliman, Evgeniya ^{[1
]}

Blaha, Peter ^{[1
]}

Schwarz, Karlheinz ^{[1
]}

Ruban, Andrei V. ^{[2
]}

Johansson, Borje ^{[2
]}

机构：

[1] Vienna Univ Technol, Inst Mat Chem, A-1060 Vienna, Austria

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

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 09期

基金：

瑞典研究理事会;

关键词：

ALLOYS; IRON; APPROXIMATION; SYSTEMS;

D O I：

10.1103/PhysRevB.83.092201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An efficient first-principles-based mean-field theory is applied to study the site occupations in the Fe-Cr sigma phase. It is based on the expansion of the total energy of a random alloy close to the equiatomic composition in the paramagnetic state in terms of the effective on-site interactions and takes into account longitudinal spin fluctuations at high temperatures. The calculated site occupation is in very good agreement with the existing experimental data.

引用

页数：4

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