First principles calculations for vacancy formation energy and solute-vacancy interaction energy in alpha-Ti
文献类型：期刊论文
| 作者 | Q. M. Hu ; D. S. Xu ; D. Li |
| 刊名 | International Journal of Materials & Product Technology
 |
| 出版日期 | 2001 |
| 页码 | 622-627 |
| 关键词 | first principles calculation vacancy formation energy solute-vacancy interaction energy alpha titanium creep titanium diffusion alloys creep |
| ISSN号 | 0268-1900 |
| 中文摘要 | Knowledge of point defect is essential for the understanding of various processes such as solute diffusion and creep in the materials. In this paper, the vacancy formation energy and the solute-vacancy interaction energy in alpha titanium were calculated using the LMTO-ASA method. The solutes investigated include Al, Si and most of the elements in the fourth row of the periodic table. The vacancy formation energy calculated is 2.11eV. The transition metal elements such as V, Cr, Mn, Fe, Co are repulsive to vacancy except for Sc, while the simple metal elements such as Al, Si, Zn, Ga, Ge, are attractive to vacancy except for Cu. The effects of the solute-vacancy interaction on the solute diffusion in alpha-Ti and creep resistance of alpha-Ti alloy are discussed. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36672]  |
| 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,D. S. Xu,D. Li. First principles calculations for vacancy formation energy and solute-vacancy interaction energy in alpha-Ti[J]. International Journal of Materials & Product Technology,2001:622-627. |
| APA | Q. M. Hu,D. S. Xu,&D. Li.(2001).First principles calculations for vacancy formation energy and solute-vacancy interaction energy in alpha-Ti.International Journal of Materials & Product Technology,622-627. |
| MLA | Q. M. Hu,et al."First principles calculations for vacancy formation energy and solute-vacancy interaction energy in alpha-Ti".International Journal of Materials & Product Technology (2001):622-627. |
入库方式： OAI收割
来源：金属研究所
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