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First-principles study of He point-defects in HCP rare-earth metals

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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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Authors and Affiliations

  1. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, China

    Li Yang, RuCheng Chen & XiaoTao Zu

  2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China

    ShuMing Peng, XingGui Long & ZhongCheng Wu

  3. Pacific Northwest National Laboratory, P. O. Box 999, Richland, WA, 99352, USA

    Fei Gao

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  1. Li Yang
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  2. RuCheng Chen
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  3. ShuMing Peng
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  4. XingGui Long
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  5. ZhongCheng Wu
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  6. Fei Gao
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  7. XiaoTao Zu
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Correspondence to Li Yang.

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Yang, L., Chen, R., Peng, S. et al. First-principles study of He point-defects in HCP rare-earth metals. Sci. China Phys. Mech. Astron. 54, 827–830 (2011). https://doi.org/10.1007/s11433-011-4310-4

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  • DOI: https://doi.org/10.1007/s11433-011-4310-4

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