Structural transition of Li(2)BeH(4) under high pressure: A first-principles study

IMR OpenIR

	Structural transition of Li(2)BeH(4) under high pressure: A first-principles study
	C. H. Hu; D. M. Chen; Y. M. Wang; D. S. Xu; K. Yang
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	75 期号:22
摘要	We present a systematic first-principles investigation of the high-pressure structural stability of Li(2)BeH(4). Our total-energy calculations show that at ambient pressure, the structure of alpha-Li(2)BeH(4) observed in experiments is more stable than the other proposed structures in this work and the structural transformation from alpha to beta (Cs(2)MgH(4) type; Pnma) occurs at 18.1 GPa, together with a volume reduction of 4.7%. A detailed study of their electronic structures under ambient pressure up to 30.0 GPa reveals that this behavior is closely related to the variation in the Be-H covalent bonding in the BeH(4) anionic subunits of Li(2)BeH(4). Based on a colligated analysis of the covalent bond number per unit area (N(a)) and the scaled bond overlap population (BOP(s)), beta-NaAlH(4) and beta-Mg(AlH(4))(2) are expected to be the most promising candidates for hydrogen storage among the other investigated materials. However, the improvement of hydrogen absorption and/or desorption for Li(2)BeH(4) is less significant.
部门归属	chinese acad sci, inst met res, natl engn res ctr, shenyang 110016, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, natl engn res ctr, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Hydrogen-storage Materials Crystal-structure Electronic-structure Hydride Libeh3 Phase Tungstate Alanates Solids
URL	查看原文
WOS记录号	WOS:000247624800023
引用统计	被引频次：11[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/321006/33583
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Hu,D. M. Chen,Y. M. Wang,et al. Structural transition of Li(2)BeH(4) under high pressure: A first-principles study[J]. Physical Review B,2007,75(22).
APA	C. H. Hu,D. M. Chen,Y. M. Wang,D. S. Xu,&K. Yang.(2007).Structural transition of Li(2)BeH(4) under high pressure: A first-principles study.Physical Review B,75(22).
MLA	C. H. Hu,et al."Structural transition of Li(2)BeH(4) under high pressure: A first-principles study".Physical Review B 75.22(2007).