Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations

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	Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations
	C. H. Hu; A. R. Oganov; Y. M. Wang; H. Y. Zhou; A. Lyakhov; J. Hafner
	2008
发表期刊	Journal of Chemical Physics
ISSN	0021-9606
卷号	129 期号:23
摘要	The stable crystal structure of LiBeH(3) 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 CaSiO(3)_1-type structure with space group P2(1)/c, containing BeH(4) tetrahedra linked in chains, is the ground-state structure of LiBeH(3) (alpha-LiBeH(3)). It is found to be lower in energy than the structures proposed in previous studies. The analysis of the electronic structure shows that alpha-LiBeH(3) is an insulator with a band gap of about 4.84 eV and exhibits strong covalent bonding in the BeH(4) tetrahedral complexes. Calculations at finite temperatures and high pressures suggest that at T=408 K and ambient pressure a structural transition from alpha-LiBeH(3) (CaSiO(3)-type) to a YBO(3)-type structure with space group Cmcm occurs and that at a pressure of 7.1 GPa alpha-LiBeH(3) undergoes a pressure-induced structural transition from the alpha-phase to a MgSiO(3)-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 LiBeH(3) is a potential hydrogen storage material with low activation barriers for hydrogen desorption.
部门归属	[hu, chao-hao] inst francais petr, direct chim & physicochim appl, f-92852 rueil malmaison, france. [hu, chao-hao; zhou, h. y.] guilin univ elect technol, dept informat mat sci & engn, guangxi 541004, peoples r china. [oganov, a. r.; lyakhov, a.] eth, dept mat, crystallog lab, ch-8093 zurich, switzerland. [oganov, a. r.] moscow mv lomonosov state univ, dept geol, moscow 119992, russia. [wang, y. m.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [hafner, j.] univ vienna, fak phys, a-1090 vienna, austria. [hafner, j.] univ vienna, ctr computat mat sci, a-1090 vienna, austria.;hu, ch (reprint author), inst francais petr, direct chim & physicochim appl, 1 & 4 av bois preau, f-92852 rueil malmaison, france;chaohao.hu@guet.edu.cn
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 Hydrogen-storage Materials Density-functional Calculations Lithium-beryllium Hydrides Augmented-wave Method Light-metal Hydrides Electronic-structure Aluminum Hydrides Phase-transition Stability Csmgh3
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32819
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Hu,A. R. Oganov,Y. M. Wang,et al. Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations[J]. Journal of Chemical Physics,2008,129(23).
APA	C. H. Hu,A. R. Oganov,Y. M. Wang,H. Y. Zhou,A. Lyakhov,&J. Hafner.(2008).Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations.Journal of Chemical Physics,129(23).
MLA	C. H. Hu,et al."Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations".Journal of Chemical Physics 129.23(2008).