Structural, electronic and magnetic properties of cementite-type Fe3X (X = B, C, N) by first-principles calculations
Structural, electronic and magnetic properties of cementite-type Fe3X (X = B, C, N) by first-principles calculations
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DOI：
10.1016/j.solidstatesciences.2009.12.004
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发表时间：
2010-03-01
影响因子：
3.5
通讯作者：
Qv, M. G.
中科院分区：
文献类型：
--
作者：
Lv, Z. Q.;Fu, W. T.;Qv, M. G.
用第一性原理方法预测了渗碳体型Fe3N的晶体结构。渗碳体型Fe_3N的平均磁矩(Ms)也被预测为1.4929µ(B)/原子。Fe3N的Ms大于Fe3C，但小于Fe3B。Fe_3N中两个不同Fe位之间的Fe_(Ms)不同(2.0541和2.0139 mU(B))，表明Fe_s对渗碳体晶体中的局域短程有序很敏感。在Fe_3X(X=B，C，N)中，B、C和N的m值分别为-0.3525、-0.2474和-0.1102 mU(B)/原子。Fe3X(X=B，C，N)的化学键具有金属性、共价性和离子性。Fe3X(X=B，C，N)的离子性增强，Fe-X的共价性减弱，由Fe3B、Fe3C变为Fe3N。(C)2009年爱思唯尔·马森公司。版权所有。
Using first-principles technique, the crystal structure of cementite-type Fe3N is predicted. The average magnetic moment (Ms) of cementite-type Fe3N is also predicted as 1.4929 mu(B)/atom. The Ms of Fe3N is bigger than that of Fe3C, but smaller than that of Fe3B. Fe Ms between two different Fe sites in Fe3N are different (2.0541 and 2.0139 mu(B)), which indicates that Fe Ms are sensitive to the local short-range order in the cementite-type crystal. The Ms of B, C and N are -0.3525, -0.2474 and -0.1102 mu(B)/atom in Fe3X (X = B, C, N), respectively. The chemical bonds of Fe3X (X = B, C, N) take on metallicity, covalence, and ionicity. The ionicity of Fe3X (X = B, C, N) strengthens and the covalence of Fe-X weakens, going from Fe3B, Fe3C to Fe3N. (C) 2009 Elsevier Masson SAS. All rights reserved.