Trapping Behavior of He in Ti Revisited by ab initio Calculations  

作　　者：万初斌 周晓松 李世娜 张会军 梁建华 彭述明 巨新 

机构地区：[1]Department of Physics, University of Science and Technology Beijing, Beijing 100083 [2]Institute of Nuclear P hysiA and Chemistry, China Academy of Engineering Physics, -Mianyang 621900

出　　处：《Chinese Physics Letters》2014年第1期148-151,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China （No 11087011）, the China Post-Doctoral Science Foundation （No 2011M500223）, and the Fundamental Research Funds for the Central Universities （FRF-TP-12-112A）.

摘　　要：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.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.

分 类 号：O641.121[理学—物理化学] S811.8[理学—化学]