{"created":"2023-05-15T15:03:06.347339+00:00","id":85488,"links":{},"metadata":{"_buckets":{"deposit":"3751b84d-64c7-4a6c-b1fb-d2ef9ea8cb2e"},"_deposit":{"created_by":1,"id":"85488","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"85488"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00085488","sets":["1"]},"author_link":["1041617","1041615","1041619","1041616","1041618"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2022-03","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"101157","bibliographicVolumeNumber":"31","bibliographic_titles":[{"bibliographic_title":"Nuclear Materials and Energy"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"To understand the interaction of hydrogen isotopes with VC and Cr23C6 precipitates, in reduced-activation\nferritic/martensitic steel (F82H), we have performed first-principles calculations based on density functional\ntheory. 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"],"pubdate":{"attribute_name":"公開日","attribute_value":"2022-03-21"},"publish_date":"2022-03-21","publish_status":"0","recid":"85488","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_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T17:22:49.576141+00:00"}