First-principles study of He point-defects in HCP rare-earth metals |
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| Authors: | YANG Li CHEN RuCheng PENG ShuMing LONG XingGui WU ZhongCheng GAO Fei ZU XiaoTao |
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| Affiliation: | YANG Li1*,CHEN RuCheng1,PENG ShuMing2,LONG XingGui2,WU ZhongCheng2,GAO Fei3 ZU XiaoTao1 1 Department of Applied Physics,University of Electronic Science and Technology of China,Chengdu 610054,China,2 Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900,3 Pacific Northwest National Laboratory,P. O. Box 999,Richland,WA 99352,USA |
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| Abstract: | He defect properties in Sc, Y, Gd, Tb, Dy, Ho, Er and Lu were studied using first-principles calculations based on density functional theory. The results indicate that the formation energy of an interstitial He atom is smaller than that of a substitutional He atom in all hcp rare-earth metals considered. Furthermore, the tetrahedral interstitial position is more favorable than an octahedral position for He defects. The results are compared with those from bcc and fcc metals. |
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| Keywords: | first-principles rare-earth metals helium |
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