Structural transition of Li(2)BeH(4) under high pressure: A first-principles study
文献类型：期刊论文
| 作者 | C. H. Hu ; D. M. Chen ; Y. M. Wang ; D. S. Xu ; K. Yang |
| 刊名 | Physical Review B
 |
| 出版日期 | 2007 |
| 卷号 | 75期号:22 |
| 关键词 | hydrogen-storage materials crystal-structure electronic-structure hydride libeh3 phase tungstate alanates solids |
| ISSN号 | 1098-0121 |
| 中文摘要 | We present a systematic first-principles investigation of the high-pressure structural stability of Li(2)BeH(4). Our total-energy calculations show that at ambient pressure, the structure of alpha-Li(2)BeH(4) observed in experiments is more stable than the other proposed structures in this work and the structural transformation from alpha to beta (Cs(2)MgH(4) type; Pnma) occurs at 18.1 GPa, together with a volume reduction of 4.7%. A detailed study of their electronic structures under ambient pressure up to 30.0 GPa reveals that this behavior is closely related to the variation in the Be-H covalent bonding in the BeH(4) anionic subunits of Li(2)BeH(4). Based on a colligated analysis of the covalent bond number per unit area (N(a)) and the scaled bond overlap population (BOP(s)), beta-NaAlH(4) and beta-Mg(AlH(4))(2) are expected to be the most promising candidates for hydrogen storage among the other investigated materials. However, the improvement of hydrogen absorption and/or desorption for Li(2)BeH(4) is less significant. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33583]  |
| 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,D. M. Chen,Y. M. Wang,et al. Structural transition of Li(2)BeH(4) under high pressure: A first-principles study[J]. Physical Review B,2007,75(22). |
| APA | C. H. Hu,D. M. Chen,Y. M. Wang,D. S. Xu,&K. Yang.(2007).Structural transition of Li(2)BeH(4) under high pressure: A first-principles study.Physical Review B,75(22). |
| MLA | C. H. Hu,et al."Structural transition of Li(2)BeH(4) under high pressure: A first-principles study".Physical Review B 75.22(2007). |
入库方式： OAI收割
来源：金属研究所
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