Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)
文献类型：期刊论文
| 作者 | Q. M. Hu ; R. Yang ; D. S. Xu ; Y. L. Hao ; D. Li ; W. T. Wu |
| 刊名 | Physical Review B
 |
| 出版日期 | 2003 |
| 卷号 | 68期号:5 |
| 关键词 | total-energy calculations phase-stability transition-metals crystal-structure o-phase alloys transformations ti3al pseudopotentials systems |
| ISSN号 | 1098-0121 |
| 中文摘要 | Using a first-principles plane-wave pseudopotential method, the geometric and electronic structures of Ti2AlX (X=V, Nb, or Ta) are investigated. The supercells of Ti2AlX are constructed by replacing certain Ti atoms in alpha(2)-Ti3Al with X, and then the cell geometry is fully optimized. The geometric structure of the optimized Ti2AlNb supercell agrees well with that of the experimentally identified O phase in Ti3Al-Nb alloys. The optimized geometric structures of Ti2AlV and Ti2AlTa indicate that V and Ta may also induce the alpha(2) to O phase transformation. The calculations of density of states and valence charge density indicate that the strength of the p-d covalent bond in Ti2AlX changes in the order Ti2AlV |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35854]  |
| 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 | Q. M. Hu,R. Yang,D. S. Xu,et al. Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)[J]. Physical Review B,2003,68(5). |
| APA | Q. M. Hu,R. Yang,D. S. Xu,Y. L. Hao,D. Li,&W. T. Wu.(2003).Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta).Physical Review B,68(5). |
| MLA | Q. M. Hu,et al."Geometric and electronic structure of Ti2AlX (X=V, Nb, or Ta)".Physical Review B 68.5(2003). |
入库方式： OAI收割
来源：金属研究所
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