First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7)
文献类型：期刊论文
| 作者 | R. Z. Huang ; Y. M. Wang ; J. Y. Wang ; Y. C. Zhou |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2004 |
| 卷号 | 52期号:12页码:3499-3506 |
| 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 |
| ISSN号 | 1359-6454 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35381]  |
| 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 | 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. |
入库方式： OAI收割
来源：金属研究所
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