<I>Ab Initio</I> Electronic Structure Study of α-Zirconium and Hydrogen
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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
Bibliographic Information
- Other Title
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- Ab initio 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
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Description
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.
Journal
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 49 (12), 2765-2769, 2008
The Japan Institute of Metals and Materials
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Keywords
Details 詳細情報について
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- CRID
- 1390001204251015168
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- NII Article ID
- 10024403842
- 130004453889
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- NII Book ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL BIB ID
- 9728648
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed