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Energy calculations and electron density analysis were performed with a focus on the hydrogen retention\nby vacancies in precipitates. The H atoms in the C vacancy in the VC crystal are bound to the surrounding Cr\natoms by relatively weak covalent forces and Coulombic attraction, and up to four H atoms are trapped. In the\ncase of a Cr vacancy, H atoms are strongly covalently bonded to neighboring C atoms as well as to an interstitial\nH atom, capturing up to six H atoms. H atoms in vacancies in Cr23C6 have a weak bonding force with the Cr atom\nbut a strong repulsive force with the C atom. As a result, H atom is not trapped in the Cr(4a) vacancy, and H\natoms are trapped only at a distance from the C atom in the Cr(48H) and Cr(32f) vacancies. The Cr(8c) and C\nvacancies are relatively far from the C atoms and have higher hydrogen trapping energies. The Cr23C6 precipitate\ncontaining vacancies may be a dominant trapping site in the temperature range when H atoms immediately\ndissociate from vacancies. In addition, the VC precipitate may be the only trapping site for hydrogen isotopes at\nhigher temperatures when Cr23C6 precipitates cannot trap them.", "subitem_description_type": "Abstract"}]}, "item_8_publisher_8": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Elsevier"}]}, "item_8_relation_14": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "10.1016/j.nme.2022.101157", "subitem_relation_type_select": "DOI"}}]}, "item_8_relation_17": {"attribute_name": "関連サイト", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "https://www.sciencedirect.com/science/article/pii/S2352179122000448?via%3Dihub", "subitem_relation_type_select": "URI"}}]}, "item_8_source_id_9": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "2352-1791", "subitem_source_identifier_type": "ISSN"}]}, "item_access_right": {"attribute_name": "アクセス権", "attribute_value_mlt": [{"subitem_access_right": "metadata only access", "subitem_access_right_uri": "http://purl.org/coar/access_right/c_14cb"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Iwakiri, Hirotomo"}], "nameIdentifiers": [{"nameIdentifier": "1041615", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Watanabe, Yoshiyuki"}], "nameIdentifiers": [{"nameIdentifier": "1041616", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Sato, Koichi"}], "nameIdentifiers": [{"nameIdentifier": "1041617", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Kato, Daiji"}], "nameIdentifiers": [{"nameIdentifier": "1041618", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Yoshiyuki, Watanabe", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "1041619", "nameIdentifierScheme": "WEKO"}]}]}, "item_language": {"attribute_name": "言語", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Interaction of primary precipitates in reduced -activation ferritic/ martensitic steel F82H with hydrogen atoms: Atomistic calculation based on the density functional theory", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Interaction of primary precipitates in reduced -activation ferritic/ martensitic steel F82H with hydrogen atoms: Atomistic calculation based on the density functional theory"}]}, "item_type_id": "8", "owner": "1", "path": ["1"], "permalink_uri": "https://repo.qst.go.jp/records/85488", "pubdate": {"attribute_name": "公開日", "attribute_value": "2022-03-21"}, "publish_date": "2022-03-21", "publish_status": "0", "recid": "85488", "relation": {}, "relation_version_is_last": true, "title": ["Interaction of primary precipitates in reduced -activation ferritic/ martensitic steel F82H with hydrogen atoms: Atomistic calculation based on the density functional theory"], "weko_shared_id": -1}
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) | |||||
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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 |