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
	2012
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	544 页码:129-133
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.
部门归属	[zhou, huaiying; hu, chaohao; wang, dianhui; rao, guanghui] guilin univ elect technol, sch mat sci & engn, guilin 541004, peoples r china. [zhong, yan; zhou, huaiying] cent s univ, sch mat sci & engn, changsha 410083, peoples r china. [hu, chaohao] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;hu, ch (reprint author), guilin univ elect technol, sch mat sci & engn, guilin 541004, peoples r china.;chaohao.hu@guet.edu.cn
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60516
专题	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.