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.
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页数：4
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