Ab initio electronic structure study of α-zirconium and hydrogen

DOI Web Site Web Site 参考文献23件
  • Iwasawa Misako
    Materials Science Research Laboratory, Central Research Institute of Electric Power Industry
  • Ohnuma Toshiharu
    Materials Science Research Laboratory, Central Research Institute of Electric Power Industry
  • Soneda Naoki
    Materials Science Research Laboratory, Central Research Institute of Electric Power Industry

書誌事項

タイトル別名
  • <I>Ab Initio</I> Electronic Structure Study of α-Zirconium and Hydrogen
  • Ab initio electronic structure study of a zirconium and hydrogen
  • <I>Ab Initio</I> Electronic Structure Study of &alpha;-Zirconium and Hydrogen

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説明

The electronic structures of α-zirconium (Zr) and hydrogen (H) were calculated using density functional theory with the ultrasoft pseudopotential and generalized gradient approximation. The binding energy between a Zr vacancy and H, the migration energies of H in Zr with and without a Zr vacancy and the migration energy of a Zr vacancy with H were calculated, and the strong binding between a Zr vacancy and H was quantitatively demonstrated.

収録刊行物

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 49 (12), 2765-2769, 2008

    公益社団法人 日本金属学会

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