Electronic structure and magnetic properties of Fe3C with 2p and 3p impurities

被引：9

作者：

Gutina, O. Yu. ^{[1
]}

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

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

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

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620041, Russia

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

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 09期

关键词：

CEMENTITE; CARBON; TEMPERATURE; ATOMS; IRON;

D O I：

10.1002/pssb.200945064

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio calculations were performed to determine the effect of 2p and 3p impurities on the structural electronic, and magnetic properties of cementite. We predict that phosphorus, sulfur and all 2p impurities replace carbon, while aluminum and silicon substitute for iron. The magnetization and magnetic moments on iron atoms in the special and general position only slightly change for impurities in the carbon sites, but they essentially decrease for impurities that substitute for iron (Al, Si). We find that boron and nitrogen (to a lesser. degree) promote the stabilization of cementite and may be dissolved with the formation of ternary Fe-3(C, B) and Fe-3(C, N) cementites. Aluminum and especially silicon sharply suppress the formation of cementite. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：2167 / 2171

页数：5

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