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- Iwasawa Misako
- Materials Science Research Laboratory, Central Research Institute of Electric Power Industry
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- Ohnuma Toshiharu
- Materials Science Research Laboratory, Central Research Institute of Electric Power Industry
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- Soneda Naoki
- Materials Science Research Laboratory, Central Research Institute of Electric Power Industry
書誌事項
- タイトル別名
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- <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 α-Zirconium and Hydrogen
この論文をさがす
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
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 49 (12), 2765-2769, 2008
公益社団法人 日本金属学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001204251015168
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- NII論文ID
- 10024403842
- 130004453889
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- NII書誌ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL書誌ID
- 9728648
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可