{"created":"2022-01-13T01:43:43.050514+00:00","id":2001916,"links":{},"metadata":{"_buckets":{"deposit":"efa86e2e-73fe-4bc1-8e50-7d844c968e90"},"_deposit":{"created_by":17,"id":"2001916","owner":"17","owners":[17],"owners_ext":{"displayname":"図書情報係","username":"repository"},"pid":{"revision_id":0,"type":"depid","value":"2001916"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:02001916","sets":["320:321:322"]},"author_link":[],"item_1615768549627":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_9_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2021-06-25","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"065406","bibliographicVolumeNumber":"5","bibliographic_titles":[{"bibliographic_title":"Physical Review Materials","bibliographic_titleLang":"en"}]}]},"item_9_description_4":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Nuclear quantum effects (NQEs) are highly important for understanding a host of kinetic processes that occur with the participation of H (e.g., H adsorption, diffusion, permeation, and trapping in materials). In this paper, ab initio path integral molecular dynamics simulations were used to investigate NQEs on the lattice diffusion of H in common face-centered cubic (fcc) metals such as Al, Ag, and Cu over a wide temperature range of 75–1200 K (75–900 K for Al). We determined that the dependence of H diffusivities on temperature in Ag and Cu has a “reversed-S” shape on Arrhenius plots, as confirmed for fcc Pd in our recent study [H. Kimizuka et al., Phys. Rev. B 100, 024104 (2019)]. This result illustrates that the phenomenon is common in many fcc metals in which H atoms prefer to occupy octahedral sites. On the other hand, in the case of Al, in which H atoms prefer to occupy tetrahedral sites, the dependence of H diffusivities on temperature exhibits a familiar “C” shape. Such counterintuitive behavior is ascribed to differences in the dependence on temperature of the activation barriers for H migration between both types of fcc metals; this is due to the NQEs involving a competition between deceleration of H migration, which becomes effective at high temperatures because of zero-point vibrations, and acceleration of H migration, which becomes effective at low temperatures because of quantum tunneling. The dominance of the two mechanisms is determined by the coupling of the NQEs and the site preference of H depending on the metal. This finding has important implications for the interpretation of kinetic processes involving the crossover from classical to quantum behavior of H atoms jumping between different types of interstitial sites.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_9_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Physical Society","subitem_publisher_language":"en"}]},"item_9_relation_43":{"attribute_name":"関連情報","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1103/PhysRevMaterials.5.065406","subitem_relation_type_select":"DOI"}}]},"item_9_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"© 2021 American Physical Society","subitem_rights_language":"en"}]},"item_9_source_id_7":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"2475-9953","subitem_source_identifier_type":"EISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Kimizuka, Hajime","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Shiga, Motoyuki","creatorNameLang":"en"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2022-01-13"}],"displaytype":"detail","filename":"PhysRevMaterials_5_065406.pdf","filesize":[{"value":"1 MB"}],"format":"application/pdf","url":{"objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/2001916/files/PhysRevMaterials_5_065406.pdf"},"version_id":"90cebbf8-7fac-4310-8302-e512f4a26236"}]},"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":"Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations","subitem_title_language":"en"}]},"item_type_id":"40001","owner":"17","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2022-01-13"},"publish_date":"2022-01-13","publish_status":"0","recid":"2001916","relation_version_is_last":true,"title":["Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations"],"weko_creator_id":"17","weko_shared_id":-1},"updated":"2023-01-16T04:42:15.845532+00:00"}