Electronic, magnetic and elastic properties of 蔚-phases Fe₃X(X=B, C, N) from density-functional theory calculations

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• 作者：W.H. Zhang^a ; Z.Q. Lv^a ; ^b ; ^{zqlv@ysu.edu.cn} ; Z.P. Shi^b ; S.H. Sun^c ; Z.H. Wang^a ; ^b ; W.T. Fu^a ; ^{wtfu@ysu.edu.cn}
• 关键词：Metastable phase ; Magnetic property ; First principle ; Crystal structure
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2012
• 期刊代码：31_03048853
• 类别：ph
• 出版时间：July, 2012
• 卷：324
• 期：14
• 页码：2271-2276
• 文件大小：558 K

摘要

First principles calculations have been performed for 蔚-phases Fe₃X(X=B/C/N) with hexagonal close-packed Fe sublattices. The calculated equilibrium structural parameters of 蔚-Fe₃C and 蔚-Fe₃N are in agreement with experimental results. The crystal structure of the 蔚-Fe₃B is predicted. In the view of the formation energy, the phase stabilities grow up from 蔚-Fe₃B, 胃-Fe₃N, 蔚-Fe₃C, 胃-Fe₃C, 胃-Fe₃B to 蔚-Fe₃N. The bonding nature in 蔚-Fe₃X (X=B/C/N) is described as a complex mixture of covalent, ionic and metallic characters. The average magnetic moments (Ms) of the 蔚-Fe₃B, 蔚-Fe₃C and 蔚-Fe₃N are 1.53, 1.61 and 1.66 渭_B/atom, respectively. The Ms of Fe are 2.17, 2.23 and 2.25 渭_B in 蔚-Fe₃B, 蔚-Fe₃C and 蔚-Fe₃N, respectively. The Ms of B/C/N are 鈭?.39/鈭?.26/鈭?.08 渭_B.The Debye temperatures of 蔚-Fe₃X (X=B/C/N) are predicted as 427, 565 and 555 K.