The effect of carbon distribution on the manganese magnetic moment in bcc Fe-Mn alloy

被引：27

作者：

Medvedeva, N. I. ^{[1
,2
]}

Van Aken, D. C. ^{[2
]}

Medvedeva, J. E. ^{[2
]}

机构：

[1] Inst Solid State Chem, Ekaterinburg 620990, Russia

[2] Missouri Univ Sci & Technol, Rolla, MO 65409 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 32期

基金：

俄罗斯基础研究基金会; 美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE; IRON; IMPURITIES; SEGREGATION; MOSSBAUER; ENERGY; ALPHA; NMR; 3D;

D O I：

10.1088/0953-8984/23/32/326003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations were performed to study the structural, electronic, and magnetic properties of bcc Fe with C impurities alloyed with 2, 3, and 6 at.% of Mn. Our results reveal that both manganese concentration and carbon location with respect to Mn affect the Fe-Mn magnetic interaction. With an increase in Mn concentration in bcc Fe-Mn alloy, the local magnetic moment of manganese changes sharply from -2 to 1 mu B near 3 at.% Mn, while carbon stabilizes the local ferromagnetic interaction between the nearest Mn atom and the Fe matrix. We demonstrate that the Mn-C interaction is attractive and promotes carbon trapping with a low energy defect configuration. Our results indicate that the Mn-C binding energy strongly depends on the magnetism and the formation of MnxC clusters is predicted.

引用

页数：5

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