Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

doi:10.1063/1.3021079

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	Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations
	Hu, Chao-Hao 1,2; Oganov, A. R.3,4; Wang, Y. M.5; Zhou, H. Y.2; Lyakhov, A.3; Hafner, J.6,7
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008-12-21
卷号	129 期号:23 页码:12
关键词	ab initio calculations beryllium compounds crystal structure density functional theory desorption energy gap enthalpy ground states heat of formation high-pressure solid-state phase transformations hydrogen storage lithium compounds space groups
ISSN号	0021-9606
DOI	10.1063/1.3021079
通讯作者	Hu, Chao-Hao(chaohao.hu@guet.edu.cn)
英文摘要	The stable crystal structure of LiBeH3 is predicted on the basis of ab initio total-energy calculations using density-functional theory and an extended database of candidate structures and using global optimizations based on an evolutionary algorithm. At the level of density-functional theory, a CaSiO3_1-type structure with space group P2(1)/c, containing BeH4 tetrahedra linked in chains, is the ground-state structure of LiBeH3 (alpha-LiBeH3). It is found to be lower in energy than the structures proposed in previous studies. The analysis of the electronic structure shows that alpha-LiBeH3 is an insulator with a band gap of about 4.84 eV and exhibits strong covalent bonding in the BeH4 tetrahedral complexes. Calculations at finite temperatures and high pressures suggest that at T=408 K and ambient pressure a structural transition from alpha-LiBeH3 (CaSiO3-type) to a YBO3-type structure with space group Cmcm occurs and that at a pressure of 7.1 GPa alpha-LiBeH3 undergoes a pressure-induced structural transition from the alpha-phase to a MgSiO3-type structure with space group C2/c. The calculated enthalpies of formation (-45.36 and -30.12 kJ/mol H-2 without and with zero-point energy corrections) are in good agreement with the experimental result, indicating that LiBeH3 is a potential hydrogen storage material with low activation barriers for hydrogen desorption.
资助项目	National Natural Science Foundation of China[50771095] ; Swiss National Science Foundation[200021-111847/1] ; Swiss National Science Foundation[200021-116219]
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000261896700006
资助机构	National Natural Science Foundation of China ; Swiss National Science Foundation
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/94120]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hu, Chao-Hao
作者单位	1.Inst Francais Petr, Direct Chim & Physicochim Appl, F-92852 Rueil Malmaison, France 2.Guilin Univ Elect Technol, Dept Informat Mat Sci & Engn, Guangxi 541004, Peoples R China 3.ETH, Dept Mat, Crystallog Lab, CH-8093 Zurich, Switzerland 4.Moscow MV Lomonosov State Univ, Dept Geol, Moscow 119992, Russia 5.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 6.Univ Vienna, Fak Phys, A-1090 Vienna, Austria 7.Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
推荐引用方式 GB/T 7714	Hu, Chao-Hao,Oganov, A. R.,Wang, Y. M.,et al. Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(23):12.
APA	Hu, Chao-Hao,Oganov, A. R.,Wang, Y. M.,Zhou, H. Y.,Lyakhov, A.,&Hafner, J..(2008).Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations.JOURNAL OF CHEMICAL PHYSICS,129(23),12.
MLA	Hu, Chao-Hao,et al."Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations".JOURNAL OF CHEMICAL PHYSICS 129.23(2008):12.