First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides
文献类型：期刊论文
| 作者 | C. H. Hu ; R. J. Zhang ; L. Q. Shi ; D. M. Chen ; Y. M. Wang ; K. Yang |
| 刊名 | Materials Science and Engineering B-Solid State Materials for Advanced Technology
 |
| 出版日期 | 2005 |
| 卷号 | 123期号:1页码:13-19 |
| 关键词 | tritides electronic structure chemical bonding helium retention iron grain-boundary intermetallic compounds electronic-structures neutron-scattering hydrogen storage metal tritides al tritides hydrides dynamics behavior |
| ISSN号 | 0921-5107 |
| 中文摘要 | The alloying effect on the electronic structure of La-Ni-M tritides is investigated using the first principles discrete variational X alpha(DV-X alpha) method. The calculated results show that the covalent interaction between atoms will play a much more important role in studying the alloying effect on chemical bonding characteristics in La-Ni-M tritides than ionic interaction. It is also found that in La-Ni-M tritides helium forms stronger covalent bonds with the weaker hydride forming elements than La. By analyzing the relation between the binding energy difference and bond order, our study indicates that after some alloying elements substituting for Ni locating in 3g site in tritides, the helium retention capability becomes stronger, changes as the following sequence: Al > Cr > Mn > Fe > Co > Ni, and is also very distinct for Cu although the chemical bonding between Cu atom and Ni atom is degraded drastically. (c) 2005 Published by Elsevier B.V. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34872]  |
| 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 | C. H. Hu,R. J. Zhang,L. Q. Shi,et al. First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides[J]. Materials Science and Engineering B-Solid State Materials for Advanced Technology,2005,123(1):13-19. |
| APA | C. H. Hu,R. J. Zhang,L. Q. Shi,D. M. Chen,Y. M. Wang,&K. Yang.(2005).First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides.Materials Science and Engineering B-Solid State Materials for Advanced Technology,123(1),13-19. |
| MLA | C. H. Hu,et al."First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides".Materials Science and Engineering B-Solid State Materials for Advanced Technology 123.1(2005):13-19. |
入库方式： OAI收割
来源：金属研究所
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