Light impurity effects on the electronic structure in TiAl
文献类型：期刊论文
| 作者 | H. L. Dang ; C. Y. Wang ; T. Yu |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2006 |
| 卷号 | 18期号:39页码:8803-8815 |
| 关键词 | mechanical-properties intermetallic compound base alloys ductility molecules nitrogen purity carbon ni3al boron |
| ISSN号 | 0953-8984 |
| 中文摘要 | By using first-principles DMol and the discrete-variational method (DVM) based on density functional theory, we investigated the effect of some light impurities, H, B, C, N and O, on the electronic structure of their corresponding different impurity-doped systems in gamma-TiAl. The impurity formation energy, Mulliken occupation, bond order and charge density difference have been calculated to study the impurity-induced changes in the energetics and electronic structure. According to the impurity formation energy, it is found that the impurities energetically prefer to occupy the Ti-rich octahedron interstitial sites in the order H < B < O < N < C. Charge transfer suggests that the effect of the impurities is localized and the bond order as well as charge density difference results show that B, C and N are beneficial for the ductility of TiAl, while H and O are not. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34168]  |
| 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 | H. L. Dang,C. Y. Wang,T. Yu. Light impurity effects on the electronic structure in TiAl[J]. Journal of Physics-Condensed Matter,2006,18(39):8803-8815. |
| APA | H. L. Dang,C. Y. Wang,&T. Yu.(2006).Light impurity effects on the electronic structure in TiAl.Journal of Physics-Condensed Matter,18(39),8803-8815. |
| MLA | H. L. Dang,et al."Light impurity effects on the electronic structure in TiAl".Journal of Physics-Condensed Matter 18.39(2006):8803-8815. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。