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.
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页码：1 / 5
页数：5
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