Hydrogen sites occupation in alpha-LaNi4Al hydride

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	Hydrogen sites occupation in alpha-LaNi4Al hydride
	R. J. Zhang; Y. M. Wang; M. Q. Lu; D. M. Chen; K. Yang
	2005
发表期刊	Molecular Simulation
ISSN	0892-7022
卷号	31 期号:14-15 页码:1101-1106
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.
部门归属	chinese acad sci, inst met res, shenyang 110016, peoples r china.;zhang, rj (reprint author), chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;rjzhang@imr.ac.cn
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
URL	查看原文
WOS记录号	WOS:000234386300018
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35224
专题	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.