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Atomistic properties of helium in hcp titanium: A first-principles study
文献类型：期刊论文
| 作者 | Y. L. Wang ; S. Liu ; L. J. Rong ; Y. M. Wang |
| 刊名 | Journal of Nuclear Materials
 |
| 出版日期 | 2010 |
| 卷号 | 402期号:1页码:55-59 |
| 关键词 | aged palladium tritide molecular-dynamics metals bubbles decay diffusion solids atoms films tem |
| ISSN号 | 0022-3115 |
| 中文摘要 | First-principles calculations based on density functional theory have been performed to investigate the behaviors of He in hcp-type Ti. The most favorable interstitial site for He is not an ordinary octahedral or tetrahedral site, but a novel interstitial site (called FC) with a formation energy as low as 2.67 eV, locating the center of the face shared by two adjacent octahedrons. The origin was further analyzed by composition of formation energy of interstitial He defects and charge density of defect-free hcp Ti. It has also been found that an interstitial He atom can easily migrate along (0 0 1) direction with an activation energy of 0.34 eV and be trapped by another interstitial He atom with a high binding energy of 0.66 eV. In addition, the small He clusters with/without Ti vacancy have been compared in details and the formation energies of He(n)V clusters with a pre-existing Ti vacancy are even higher than those of He clusters until n >= 3. (C) 2010 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/321006/31549]  |
| 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 | Y. L. Wang,S. Liu,L. J. Rong,et al. Atomistic properties of helium in hcp titanium: A first-principles study[J]. Journal of Nuclear Materials,2010,402(1):55-59. |
| APA | Y. L. Wang,S. Liu,L. J. Rong,&Y. M. Wang.(2010).Atomistic properties of helium in hcp titanium: A first-principles study.Journal of Nuclear Materials,402(1),55-59. |
| MLA | Y. L. Wang,et al."Atomistic properties of helium in hcp titanium: A first-principles study".Journal of Nuclear Materials 402.1(2010):55-59. |
入库方式： OAI收割
来源：金属研究所
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