Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations
文献类型：期刊论文
| 作者 | C. H. Hu ; A. R. Oganov ; Y. M. Wang ; H. Y. Zhou ; A. Lyakhov ; J. Hafner |
| 刊名 | Journal of Chemical Physics
 |
| 出版日期 | 2008 |
| 卷号 | 129期号:23 |
| 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 |
| ISSN号 | 0021-9606 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32819]  |
| 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 | 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). |
入库方式： OAI收割
来源：金属研究所
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