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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
Corresponding AuthorWang, YM(ymwang@imr.ac.cn)
2004-07-12
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume52Issue:12Pages:3499-3506
AbstractA 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.
Keywordelectronic structure formation energy plane-wave pseudo potential hydrogen storage alloy
DOI10.1016/j.actamat.2004.04.003
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000222707800011
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81452
Corresponding AuthorWang, YM
AffiliationChinese Acad Sci, Shenyang Natl Lab mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
Recommended Citation
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.
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