Effect of Cr on electronic and magnetic properties of χ-carbide (Fe,Cr)5C2

被引：6

作者：

Wang, B. ^{[1
]}

Zhang, Q. ^{[2
]}

Zhang, Z. F. ^{[2
]}

Lv, Z. Q. ^{[2
]}

Fu, W. T. ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, Coll Mech Engn, Qinhuangdao 066004, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 392卷

基金：

中国国家自然科学基金;

关键词：

chi carbides; Phase stability; Electronic structure; Magnetic behavior; PHASE-STABILITY; ALLOYED CEMENTITE; 1ST PRINCIPLES; 1ST-PRINCIPLES; CHI-FE5C2; EXCHANGE;

D O I：

10.1016/j.jmmm.2015.05.023

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

From density function theory calculation, the structural, electronic and magnetic properties of chi-carbides (Fe,Cr)(5)C-2 are investigated. With the increase of Cr content in chi-carbides (Fe,Cr)(5)C-2, the formation energy of chi carbide gradually decrease and energy stability of them increase. The formation energy of Cr5C2 is -0.354 eV/Lu, and the stability of Cr5C2 is higher than other chi carbides (Fe,Cr)(5)C-2, Mn5C2 and Fe5C2. There exists charges transfer from metal cation (Fe/Cr) to C atoms in chi-carbides, and this reveals an ionic contribution to the bonds. The addition of Cr decreases the magnetic moments of chi carbide, and the magnetic moments (Ms) of Cr2Cr2FeC2 and Cr5C2 are 0 mu(B)/f.u., while it expresses opposite magnetic characters of the same atom at different sites in the other chi type (Fe,Cr)(5)C-2 carbides. The 3d states of metal atoms in the majority states (up) move to above the Femi level and some metal atoms (Fe/Cr) in chi type (Fe,Cr)(5)C-2 are undergone the anti-ferromagnetic transformation. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

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