{"created":"2023-05-15T12:35:43.034532+00:00","id":4741,"links":{},"metadata":{"_buckets":{"deposit":"708ab921-d9e3-4b0d-bfe1-f1b9ac35c39d"},"_deposit":{"created_by":3,"id":"4741","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"4741"},"status":"published"},"_oai":{"id":"oai:nitech.repo.nii.ac.jp:00004741","sets":["31"]},"author_link":["15003","15215","8737","15213","15007","15211","15212"],"item_10001_biblio_info_28":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1999-09-15","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"6","bibliographicPageEnd":"3041","bibliographicPageStart":"3036","bibliographicVolumeNumber":"86","bibliographic_titles":[{"bibliographic_title":"JOURNAL OF APPLIED PHYSICS"}]}]},"item_10001_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 (rutile) based on the formalism of Streitz and Mintmire [J. Adhes. Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity equalization principle. The present model potential reproduces the vibrational density of states, the pressure-dependent static dielectric constants, the melting temperature, and the surface relaxation of the rutile crystal, as well as the cohesive energy, the lattice constants, and the elastic moduli. We find the physical properties of rutile are significantly affected by dynamic charge transfer between Ti and O atoms. The potential allows us to perform atomistic simulations on nanostructured TiO2 with various kinds of interfaces (surfaces, grain boundaries, dislocations, etc.).","subitem_description_type":"Other"}]},"item_10001_description_38":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_10001_full_name_27":{"attribute_name":"著者別名","attribute_value_mlt":[{"nameIdentifiers":[{},{}],"names":[{"name":"尾形, 修司"}]}]},"item_10001_publisher_29":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics"}]},"item_10001_source_id_30":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"00218979","subitem_source_identifier_type":"ISSN"}]},"item_10001_source_id_32":{"attribute_name":"書誌レコードID（NCID）","attribute_value_mlt":[{"subitem_source_identifier":"AA00693547","subitem_source_identifier_type":"NCID"}]},"item_10001_version_type_33":{"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":"Ogata, Shuji","creatorNameLang":"en"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"Iyetomi, Hiroshi","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Tsuruta, Kenji","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Shimojo, Fuyuki","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Kalia, Rajiv K.","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Nakano, Aiichiro","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Vashishta, Priya","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2017-01-24"}],"displaytype":"detail","filename":"JAP 86_3036.pdf","filesize":[{"value":"185.7 kB"}],"format":"application/pdf","license_note":"Copyright (1999) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Applied Physics, 86(6),pp.3036- 3041; 1999 and may be found at http://link.aip.org/link/?jap/86/3036","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"本文_fulltext","url":"https://nitech.repo.nii.ac.jp/record/4741/files/JAP 86_3036.pdf"},"version_id":"b920b845-1c69-4dfc-835e-0010247f3a41"}]},"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":"Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2","subitem_title_language":"en"}]},"item_type_id":"10001","owner":"3","path":["31"],"pubdate":{"attribute_name":"公開日","attribute_value":"2012-11-07"},"publish_date":"2012-11-07","publish_status":"0","recid":"4741","relation_version_is_last":true,"title":["Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-15T14:49:57.980468+00:00"}