| 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 Author | Wang, YM(ymwang@imr.ac.cn) |
| 2004-07-12 | |
| Source Publication | ACTA MATERIALIA
 |
| ISSN | 1359-6454 |
| Volume | 52Issue:12Pages:3499-3506 |
| Abstract | 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. |
| Keyword | electronic structure formation energy plane-wave pseudo potential hydrogen storage alloy |
| DOI | 10.1016/j.actamat.2004.04.003 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000222707800011 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/81452 |
| Corresponding Author | Wang, YM |
| Affiliation | Chinese 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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