First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl
文献类型：期刊论文
| 作者 | H. L. Dang ; C. Y. Wang ; T. Yu |
| 刊名 | Acta Physica Sinica
 |
| 出版日期 | 2007 |
| 卷号 | 56期号:5页码:2838-2844 |
| 关键词 | density-functional theory first-principles electronic structure electronic-structure titanium aluminides site occupancies microstructure efficient additions exchange elements cluster |
| ISSN号 | 1000-3290 |
| 中文摘要 | The site substitution behavior of the 4d transition elements and the alloying effect of Nb and Mo have been studied using the first-principles discrete variational (DV) and DMol method within the framework of the density-functional theory. The transfer energy calculation indicates that Y, Zr, Nb, and Mo show the tendency to occupy Ti sites while Te, Ru, Rh, and Ph have the tendency to occupy Al sites in gamma-TiAl. In addition, the alloying effect of Nb and Mo on the electronic structure of gamma-TiAl is also studied. It was found that Nb and Mo give rise to strong interaction and charge transfer with the neighboring host atoms of TiAl, resulting in a strong solution strengthening effect. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33489]  |
| 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. First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl[J]. Acta Physica Sinica,2007,56(5):2838-2844. |
| APA | H. L. Dang,C. Y. Wang,&T. Yu.(2007).First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl.Acta Physica Sinica,56(5),2838-2844. |
| MLA | H. L. Dang,et al."First-principles investigation on alloying effect of Nb and Mo in gamma-TiAl".Acta Physica Sinica 56.5(2007):2838-2844. |
入库方式： OAI收割
来源：金属研究所
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