Hydrogen sites occupation in alpha-LaNi4Al hydride
文献类型：期刊论文
| 作者 | R. J. Zhang ; Y. M. Wang ; M. Q. Lu ; D. M. Chen ; K. Yang |
| 刊名 | Molecular Simulation
 |
| 出版日期 | 2005 |
| 卷号 | 31期号:14-15页码:1101-1106 |
| 关键词 | hydrogen occupation first-principles calculation La2Ni8Al2H electronic structure covalence ionicity intermetallic compounds electronic-structure geometric considerations structural-properties neutron-diffraction population analysis plane-wave lani5 absorption alloys |
| ISSN号 | 0892-7022 |
| 中文摘要 | The hydrogen sites occupation in La2Ni8Al2 H has been investigated by a first-principle calculation to study the effect of the Al atom on the location of hydrogen and to explore the dominating factors to determine the hydrogen sites. It is found that the hydrogen cannot be stationed at interstitial sites surrounded by atoms including Al. Judged from the solution energy of hydrogen, the 12n site is most stable and the 4h site cannot accommodate H. The hydrogen occupation in LaNi4Al shows a distinct way from that in LaNi5, where five nonequivalent interstices (3f, 4h, 6m, 12o, 12n) have been reported to be available for the hydrogen in LaNi5 . This indicates that the Al atom has important influence on the hydrogen occupation. The BOH-Nis seems to be a parameter to measure the stability of La2Ni8Al2H. By analyzing the density of states combined with the local environment of sites, the bond order (BO) and average Mulliken charge (AMC), we found that the 12n and 3f sites have similar atomic and electronic structure and the covalence and ionicity. The 3f site is also favorite occupation for hydrogen besides the 12n site. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35224]  |
| 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. J. Zhang,Y. M. Wang,M. Q. Lu,et al. Hydrogen sites occupation in alpha-LaNi4Al hydride[J]. Molecular Simulation,2005,31(14-15):1101-1106. |
| APA | R. J. Zhang,Y. M. Wang,M. Q. Lu,D. M. Chen,&K. Yang.(2005).Hydrogen sites occupation in alpha-LaNi4Al hydride.Molecular Simulation,31(14-15),1101-1106. |
| MLA | R. J. Zhang,et al."Hydrogen sites occupation in alpha-LaNi4Al hydride".Molecular Simulation 31.14-15(2005):1101-1106. |
入库方式： OAI收割
来源：金属研究所
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