{"_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": ["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", "download_preview_message": "", "file_order": 0, "filename": "PhysRevMaterials_5_065406.pdf", "filesize": [{"value": "1 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "mimetype": "application/pdf", "size": 1000000.0, "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"], "permalink_uri": "http://hdl.handle.net/2237/0002001916", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2022-01-13"}, "publish_date": "2022-01-13", "publish_status": "0", "recid": "2001916", "relation": {}, "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_shared_id": -1}