First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)
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 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 19期号:17 |
| 关键词 | hydrogen-storage materials electronic-structure population analysis crystal-structure phase hydrides metal alpha-zrmo2o8 stability alanates |
| ISSN号 | 0953-8984 |
| 中文摘要 | A systematic investigation is presented of the high-pressure structural stability of Mg(A1H(4))(2) using a plane-wave pseudo-potential method. The total-energy calculations show that under ambient pressure the structure of a-Mg(A1H(4)) 2 found by experiments is more stable than the other proposed structures, and with pressure increasing the a to beta (delta-Zr(MoO(4))(2)-type structure) and beta to gamma (Ca(BF(4))(2)-type structure) transitions occur at 0.67 and 10.28 GPa respectively, accompanied with volume reductions of 6.6% and 8.7%. A detailed study of the electronic structures reveals the bonding characteristics between A1 and H and between Mg and H as well as the nonmetallic features of alpha, beta, and gamma phases under pressure of up to 20.0 GPa. Their electronic structures are mainly responsible for the relative high-pressure stability of the three phases. Finally, an analysis of their structural relations indicates that it is possible to produce the alpha ->beta ->gamma structural transition by applying pressure. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33584]  |
| 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. First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)[J]. Journal of Physics-Condensed Matter,2007,19(17). |
| APA | C. H. Hu,D. M. Chen,Y. M. Wang,D. S. Xu,&K. Yang.(2007).First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2).Journal of Physics-Condensed Matter,19(17). |
| MLA | C. H. Hu,et al."First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)".Journal of Physics-Condensed Matter 19.17(2007). |
入库方式： OAI收割
来源：金属研究所
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