First-principles based thermodynamic model of phase equilibria in bcc Fe-Cr alloys

被引：47

作者：

Ruban, A. V. ^{[1
]}

Razumovskiy, V. I. ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 17期

基金：

欧洲研究理事会; 瑞典研究理事会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; MISCIBILITY GAP; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; FINITE-TEMPERATURE; SPIN DYNAMICS; LOCAL ORDER; IRON;

D O I：

10.1103/PhysRevB.86.174111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles based thermodynamic model for magnetic alloys is applied to the calculation of the Fe-Cr phase diagram restricted by the bcc structure. The model includes magnetic, electronic, phonon, and local atomic relaxations contributions to the free-energy derived from ab initio calculations. Atomic short-range-order effects are found to be relatively small and they have been neglected in the calculations, assuming that alloys are in the completely random state. In contrast, we have taken into consideration magnetic short-range-order effects, which are found to be very important in particular above the Curie temperature. The calculated phase diagram is in reasonable agreement with the latest CALPHAD assessment. Our calculations reproduce a feature known as a Nishizawa horn for the Fe-rich high-temperature part of the phase diagram.

引用

页数：16

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