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Interaction of primary precipitates in reduced -activation ferritic/ martensitic steel F82H with hydrogen atoms: Atomistic calculation based on the density functional theory
https://repo.qst.go.jp/records/85488
https://repo.qst.go.jp/records/85488ff4cb742-77b4-49d6-88eb-4bda92f7ef95
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2022-03-21 | |||||
| タイトル | ||||||
| タイトル | Interaction of primary precipitates in reduced -activation ferritic/ martensitic steel F82H with hydrogen atoms: Atomistic calculation based on the density functional theory | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Iwakiri, Hirotomo
× Iwakiri, Hirotomo× Watanabe, Yoshiyuki× Sato, Koichi× Kato, Daiji× Yoshiyuki, Watanabe |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | To understand the interaction of hydrogen isotopes with VC and Cr23C6 precipitates, in reduced-activation ferritic/martensitic steel (F82H), we have performed first-principles calculations based on density functional theory. Energy calculations and electron density analysis were performed with a focus on the hydrogen retention by vacancies in precipitates. The H atoms in the C vacancy in the VC crystal are bound to the surrounding Cr atoms by relatively weak covalent forces and Coulombic attraction, and up to four H atoms are trapped. In the case of a Cr vacancy, H atoms are strongly covalently bonded to neighboring C atoms as well as to an interstitial H atom, capturing up to six H atoms. H atoms in vacancies in Cr23C6 have a weak bonding force with the Cr atom but a strong repulsive force with the C atom. As a result, H atom is not trapped in the Cr(4a) vacancy, and H atoms are trapped only at a distance from the C atom in the Cr(48H) and Cr(32f) vacancies. The Cr(8c) and C vacancies are relatively far from the C atoms and have higher hydrogen trapping energies. The Cr23C6 precipitate containing vacancies may be a dominant trapping site in the temperature range when H atoms immediately dissociate from vacancies. In addition, the VC precipitate may be the only trapping site for hydrogen isotopes at higher temperatures when Cr23C6 precipitates cannot trap them. |
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| 書誌情報 |
Nuclear Materials and Energy 巻 31, p. 101157, 発行日 2022-03 |
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| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2352-1791 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.nme.2022.101157 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.sciencedirect.com/science/article/pii/S2352179122000448?via%3Dihub | |||||
