Trapping Behavior of He in Ti Revisited by ab initio Calculations

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 hel...

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Published inChinese physics letters Vol. 31; no. 1; pp. 148 - 151
Main Author 万初斌 周晓松 李世娜 张会军 梁建华 彭述明 巨新
Format Journal Article
LanguageEnglish
Published 2014
Subjects
Close packed lattices
Helium atoms
IHA
Interstitials
Mathematical models
Nucleation
Titanium
Titanium dioxide
Trapping
从头计算
反应堆材料
四面体间隙
气泡成核
行为
诱捕
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/31/1/017102

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Summary: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.
Bibliography:11-1959/O4
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.
WAN Chu-Bin, ZHOU Xiao-Song, LI Shi-Na, ZHANG Hui-Jun, LIANG Jian-Hua, PENG Shu-Ming, JU Xin（1Department of Physics, University of Science and Technology Beijing, Beijing 100083 2 Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900）
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ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/1/017102