Structural and thermodynamic properties of AlB2 compound

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	Structural and thermodynamic properties of AlB2 compound
	X. L. Zhou ; K. Liu ; X. R. Chen ; J. Zhu
刊名	Chinese Physics
	2006
卷号	15 期号:12 页码:3014-3018
关键词	thermodynamic property local density approximation AlB2 1st-principles calculations superconducting mgb2 electronic-structure ab-initio diboride systems carbon
ISSN号	1009-1963
中文摘要	We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a(0) and c/c(0) on pressure P, the normalized primitive cell volume V/V-0 on pressure P, the variation of the thermal expansion alpha with pressure P and temperature T, as well as the Debye temperature circle minus(D) and the heat capacity C-V on pressure P and temperature T.
原文出处	://WOS:000242376500040
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34770]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	X. L. Zhou,K. Liu,X. R. Chen,et al. Structural and thermodynamic properties of AlB2 compound[J]. Chinese Physics,2006,15(12):3014-3018.
APA	X. L. Zhou,K. Liu,X. R. Chen,&J. Zhu.(2006).Structural and thermodynamic properties of AlB2 compound.Chinese Physics,15(12),3014-3018.
MLA	X. L. Zhou,et al."Structural and thermodynamic properties of AlB2 compound".Chinese Physics 15.12(2006):3014-3018.