Magnetic cluster expansion simulations of FeCr alloys

被引：39

作者：

Lavrentiev, M. Yu. ^{[1
]}

Dudarev, S. L. ^{[1
]}

Nguyen-Manh, D. ^{[1
]}

机构：

[1] UKAEA Euratom Fus Assoc, Culham Sci Ctr, Abingdon OX14 3DB, Oxon, England

来源：

JOURNAL OF NUCLEAR MATERIALS | 2009年 / 386-88卷

基金：

英国工程与自然科学研究理事会;

关键词：

AB-INITIO; CR ALLOYS; SYSTEM;

D O I：

10.1016/j.jnucmat.2008.12.052

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a new method for simulating magnetic alloys characterized by configurational disorder, the magnetic cluster expansion. Each atom in an alloy is assigned a discrete variable denoting the atomic species, and the (continuous) magnetic moment. The parameters of the model are determined by matching energies and magnetic moments of atoms found in trial simulations to DFT calculations. Monte Carlo simulations are then performed to investigate magnetic properties of pure iron, and magnetic and structural properties of FeCr alloys. We found that the Curie temperature of the ordered FeCr alloy with small concentration of Cr (Fe(15)Cr) increases in comparison with pure Fe and the random mixture of Cr in iron (Fe-6.25% Cr). The method is also applied to the investigation of the correlation functions for the directions of magnetic moments at elevated temperatures. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：22 / 25

页数：4

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