First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7)

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	First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7)
	R. Z. Huang; Y. M. Wang; J. Y. Wang; Y. C. Zhou
	2004
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	52 期号:12 页码:3499-3506
摘要	A calculation of the electronic structure and formation energy for ZrV2Hx (x = 0.5, 1, 2, 3, 4, 6 and 7) is performed using a plane-wave pseudo-potential method. It is found that in ZrV2Hx hydrogen forms stronger covalent bonds with vanadium than with zirconium if Zr atoms are in the neighborhood of V. A detailed analysis of how the densities of states change with the hydrogen count x in ZrV2Hx shows the changes in the bonding and anti-bonding interactions of H with V and Zr. However, the covalent anti-bonding interactions between H and V seem to be mainly responsible for the variation in the formation energy of ZrV2Hx with x. The value of projected density of states of V 3d at the Fermi level can be used as a rough comparative measure for these antibonding interactions and therefore allows us to predict the changes in stability of ZrV2Hx with x. (C) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenfua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Electronic Structure Formation Energy Plane-wave Pseudo Potential Hydrogen Storage Alloy Intermetallic Compounds Convergence Acceleration Population Analysis Laves Phases Total-energy Transition Hydrides Superconductivity Magnetism
URL	查看原文
WOS记录号	WOS:000222707800011
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35381
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. Z. Huang,Y. M. Wang,J. Y. Wang,et al. First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7)[J]. Acta Materialia,2004,52(12):3499-3506.
APA	R. Z. Huang,Y. M. Wang,J. Y. Wang,&Y. C. Zhou.(2004).First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7).Acta Materialia,52(12),3499-3506.
MLA	R. Z. Huang,et al."First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7)".Acta Materialia 52.12(2004):3499-3506.