{"created":"2023-06-20T15:13:07.084216+00:00","id":10072,"links":{},"metadata":{"_buckets":{"deposit":"bf552947-9ef1-4324-84e2-8af1c2a6b6e6"},"_deposit":{"created_by":3,"id":"10072","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"10072"},"status":"published"},"_oai":{"id":"oai:ynu.repo.nii.ac.jp:00010072","sets":["495:496"]},"author_link":["36065","36077","36076"],"item_2_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2019-08-01","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"3451","bibliographicVolumeNumber":"10","bibliographic_titles":[{"bibliographic_title":"Nature Communications"}]}]},"item_2_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"To design tailored materials, it is highly desirable to predict microstructures of alloys without empirical parameter. Phase field models (PFMs) rely on parameters adjusted to match experimental information, while first-principles methods cannot directly treat the typical length scale of 10 μm. Combining density functional theory, cluster expansion theory and potential renormalization theory, we derive the free energy as a function of compositions and construct a parameter-free PFM, which can predict microstructures in high-temperature regions of alloy phase diagrams. Applying this method to Ni-Al alloys at 1027 °C, we succeed in reproducing evolution of microstructures as a function of only compositions without thermodynamic empirical parameter. The resulting patterns including cuboidal shaped precipitations are in excellent agreement with the experimental microstructures in each region of the Ni-Al phase diagram. Our method is in principle applicable to any kind of alloys as a reliable theoretical tool to predict microstructures of new materials.","subitem_description_type":"Abstract"}]},"item_2_identifier_63":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"DOI","subitem_identifier_uri":"https://doi.org/10.1038/s41467-019-11248-z"}]},"item_2_publisher_35":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Nature"}]},"item_2_relation_13":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"info:doi/10.1038/s41467-019-11248-z","subitem_relation_type_select":"DOI"}}]},"item_2_source_id_11":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA12645905","subitem_source_identifier_type":"NCID"}]},"item_2_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"20411723","subitem_source_identifier_type":"ISSN"}]},"item_2_text_4":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"Department of Physics, Yokohama National University"},{"subitem_text_value":"National Institute for Materials Science (NIMS)"},{"subitem_text_value":"Department of Physics, Yokohama National University"}]},"item_2_version_type_18":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Bhattacharyya, Swastibrata"}],"nameIdentifiers":[{"nameIdentifier":"36076","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sahara, Ryoji"}],"nameIdentifiers":[{"nameIdentifier":"36077","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"30323075","nameIdentifierScheme":"e-Rad","nameIdentifierURI":"https://kaken.nii.ac.jp/ja/search/?qm=30323075"}]},{"creatorNames":[{"creatorName":"Ohno, Kaoru"}],"nameIdentifiers":[{"nameIdentifier":"36065","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"40185343","nameIdentifierScheme":"e-Rad","nameIdentifierURI":"https://kaken.nii.ac.jp/ja/search/?qm=40185343"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2019-08-29"}],"displaytype":"detail","filename":"s41467-019-11248-z.pdf","filesize":[{"value":"3.5 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"s41467-019-11248-z.pdf","url":"https://ynu.repo.nii.ac.jp/record/10072/files/s41467-019-11248-z.pdf"},"version_id":"487dc838-87e8-47b7-a8c0-ac6b99be855e"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Coarse-grained models","subitem_subject_scheme":"Other"},{"subitem_subject":"Computational methods","subitem_subject_scheme":"Other"},{"subitem_subject":"Phase transitions and critical phenomena","subitem_subject_scheme":"Other"}]},"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":"A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter"}]},"item_type_id":"2","owner":"3","path":["496"],"pubdate":{"attribute_name":"公開日","attribute_value":"2019-08-29"},"publish_date":"2019-08-29","publish_status":"0","recid":"10072","relation_version_is_last":true,"title":["A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-06-20T18:22:54.067353+00:00"}