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

doi:10.1063/1.3021079

IMR OpenIR

	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
通讯作者	Hu, Chao-Hao(chaohao.hu@guet.edu.cn)
	2008-12-21
发表期刊	JOURNAL OF CHEMICAL PHYSICS
ISSN	0021-9606
卷号	129 期号:23 页码:12
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.
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
资助者	National Natural Science Foundation of China ; Swiss National Science Foundation
DOI	10.1063/1.3021079
收录类别	SCI
语种	英语
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
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000261896700006
出版者	AMER INST PHYSICS
引用统计	被引频次：20[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/321006/94121
专题	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.