| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Trapping Behavior of He in Ti Revisited by ab initio Calculations |
| WAN Chu-Bin1, ZHOU Xiao-Song2, LI Shi-Na1, ZHANG Hui-Jun1, LIANG Jian-Hua2, PENG Shu-Ming2, JU Xin1** |
1Department of Physics, University of Science and Technology Beijing, Beijing 100083
2Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900
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| Cite this article: |
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WAN Chu-Bin, ZHOU Xiao-Song, LI Shi-Na et al 2014 Chin. Phys. Lett. 31 017102 |
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Abstract We report a detailed ab initio study of the trapping behavior of interstitial helium atoms (IHAs) in hcp Ti. The tetrahedral interstitial site for one He is confirmed to be the most stable IHA configuration, but the most favorable interstitial site comprises two adjacent octahedral sites for two helium atoms. The octahedral IHA can trap another IHA regardless of the site where it is initially located, whereas the tetrahedral IHA cannot. Hybridization among the different states is responsible for the stable order, which has significant implications for He clustering and bubble nucleation that can affect material performance in future fusion reactors. These results provide the basis for the development of improved atomistic models.
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Received: 16 September 2013
Published: 28 January 2014
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| PACS: |
71.55.-i
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(Impurity and defect levels)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.82.-d
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(Radiation effects on specific materials)
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