Rare earth elements in alpha-Ti: A first-principles investigation
文献类型：期刊论文
| 作者 | S. Lu ; Q. M. Hu ; R. Yang ; B. Johansson ; L. Vitos |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2009 |
| 卷号 | 46期号:4页码:1187-1191 |
| 关键词 | First-principles calculations Rare earth elements Interstitial impurities Titanium alloy strengthened titanium-alloys augmented-wave method creep-properties ni cu microstructure impurities particles hydrogen tensile |
| ISSN号 | 0927-0256 |
| 中文摘要 | The interaction energies between substitutional rare earth (RE) atoms, between RE and interstitial C, N, O, H atoms, as well as between RE and vacancies in alpha-Ti are calculated via first-principles density-functional theory with projector augmented-wave (PAW) pseudopotentials. The results show that the RE-vacancy and RE-RE interactions are attractive due to the weaker RE-Ti bond than the host Ti-Ti bond. All of the RE atoms investigated in this paper are repulsive to C and N, but attractive to H. RE-O interactions are repulsive for the light RE atoms, though the interactions are very weak for the heavy RE atoms. The mechanism underlying the interactions and their possible influence on the properties of Ti alloys are discussed. (C) 2009 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32156]  |
| 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 | S. Lu,Q. M. Hu,R. Yang,et al. Rare earth elements in alpha-Ti: A first-principles investigation[J]. Computational Materials Science,2009,46(4):1187-1191. |
| APA | S. Lu,Q. M. Hu,R. Yang,B. Johansson,&L. Vitos.(2009).Rare earth elements in alpha-Ti: A first-principles investigation.Computational Materials Science,46(4),1187-1191. |
| MLA | S. Lu,et al."Rare earth elements in alpha-Ti: A first-principles investigation".Computational Materials Science 46.4(2009):1187-1191. |
入库方式： OAI收割
来源：金属研究所
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