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

doi:10.1016/j.actamat.2004.04.003

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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)
	Huang, RZ; Wang, YM; Wang, JY; Zhou, YC
通讯作者	Wang, YM(ymwang@imr.ac.cn)
	2004-07-12
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.
关键词	electronic structure formation energy plane-wave pseudo potential hydrogen storage alloy
DOI	10.1016/j.actamat.2004.04.003
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000222707800011
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81452
通讯作者	Wang, YM
作者单位	Chinese Acad Sci, Shenyang Natl Lab mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Huang, RZ,Wang, YM,Wang, JY,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	Huang, RZ,Wang, YM,Wang, JY,&Zhou, YC.(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	Huang, RZ,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.