First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for 纬-M23C6 (M = Fe, Cr) compounds

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	First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for 纬-M23C6 (M = Fe, Cr) compounds
	Han, J.J. ; Wang, C.P. ; Liu, X.J. ; Wang, Y. ; Liu, Zi-Kui ; 王翠萍 ; 刘兴军
刊名	http://dx.doi.org/10.1088/0953-8984/24/50/505503
	2012
关键词	Chromium Stability Thermodynamic properties
英文摘要	We report the results of our first-principles calculations of structural stability, mechanical, magnetic, and thermodynamic properties for 纬-M 23C6 (M = Fe, Cr) compounds with each of the four metal Wyckoff sites being occupied in turn by Fe. The thermodynamic properties and the temperature dependence of the mechanical behavior of 纬-M 23C6 compounds are investigated based on the quasi-harmonic Debye model. The results show that the thermodynamic properties of 纬-M23C6 (M = Fe, Cr) compounds are more dependent on the position of Fe atoms than the amount of Fe. 漏 2012 IOP Publishing Ltd.
语种	英语
出版者	Institute of Physics Publishing
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/87412]
专题	材料学院－已发表论文
推荐引用方式 GB/T 7714	Han, J.J.,Wang, C.P.,Liu, X.J.,等. First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for 纬-M23C6 (M = Fe, Cr) compounds[J]. http://dx.doi.org/10.1088/0953-8984/24/50/505503,2012.
APA	Han, J.J..,Wang, C.P..,Liu, X.J..,Wang, Y..,Liu, Zi-Kui.,...&刘兴军.(2012).First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for 纬-M23C6 (M = Fe, Cr) compounds.http://dx.doi.org/10.1088/0953-8984/24/50/505503.
MLA	Han, J.J.,et al."First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for 纬-M23C6 (M = Fe, Cr) compounds".http://dx.doi.org/10.1088/0953-8984/24/50/505503 (2012).