Pressure-induced structural transitions of LiNH2: A first-principle study

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	Pressure-induced structural transitions of LiNH2: A first-principle study
	Y. Zhong ; H. Y. Zhou ; C. H. Hu ; D. H. Wang ; G. H. Rao
刊名	Journal of Alloys and Compounds
	2012
卷号	544 页码:129-133
关键词	Lithium amide Pressure-induced structural transition First-principles method Evolutionary structure prediction n-h system hydrogen storage crystal-structure lithium amide libh4 bond
ISSN号	0925-8388
中文摘要	The pressure-induced phase transformations in LiNH2 have been studied by using ab initio total-energy calculations and evolutionary structure prediction simulations. Two stable high-pressure polymorphs of LiNH2 are found: beta-LiNH2 (orthorhombic, NaNH2-type, Fddd) and gamma-LiNH2 (orthorhombic, P2(1)2(1)2). The beta -> gamma structural transition occurs at 10.7 GPa, which is in good agreement with experimental observation. Further analysis of the structural properties, charge density distribution, and calculated phonon density of states indicates that the possibility of the N-H center dot center dot center dot N hydrogen bond occurring in the high-pressure gamma-LiNH2 is extremely high. The existence of hydrogen bond weakens the N-H polar covalent bonds within NH2 groups, which can facilitate the hydrogen desorption. (C) 2012 Elsevier B.V. All rights reserved.
原文出处	://WOS:000311196400024
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60516]
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	Y. Zhong,H. Y. Zhou,C. H. Hu,et al. Pressure-induced structural transitions of LiNH2: A first-principle study[J]. Journal of Alloys and Compounds,2012,544:129-133.
APA	Y. Zhong,H. Y. Zhou,C. H. Hu,D. H. Wang,&G. H. Rao.(2012).Pressure-induced structural transitions of LiNH2: A first-principle study.Journal of Alloys and Compounds,544,129-133.
MLA	Y. Zhong,et al."Pressure-induced structural transitions of LiNH2: A first-principle study".Journal of Alloys and Compounds 544(2012):129-133.