{"id":"https://openalex.org/W2014886894","doi":"https://doi.org/10.1103/physrevb.82.134107","title":"Trapping of oxygen vacancy at grain boundary and its correlation with local atomic configuration and resultant excess energy in barium titanate: A systematic computational analysis","display_name":"Trapping of oxygen vacancy at grain boundary and its correlation with local atomic configuration and resultant excess energy in barium titanate: A systematic computational analysis","publication_year":2010,"publication_date":"2010-10-06","ids":{"openalex":"https://openalex.org/W2014886894","doi":"https://doi.org/10.1103/physrevb.82.134107","mag":"2014886894"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.82.134107","doi":"https://doi.org/10.1103/physrevb.82.134107","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.82.134107","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042897532","display_name":"Takashi Oyama","orcid":"https://orcid.org/0000-0002-8553-2975","observed_orcids":["https://orcid.org/0000-0002-8553-2975"]},"institutions":[{"id":"https://openalex.org/I924388194","display_name":"Murata (Japan)","ror":"https://ror.org/04hd8bd67","country_code":"JP","type":"company","lineage":["https://openalex.org/I924388194"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Takashi Oyama","raw_affiliation_strings":["Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan","institution_ids":["https://openalex.org/I924388194"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102398888","display_name":"Nobuyuki Wada","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I924388194","display_name":"Murata (Japan)","ror":"https://ror.org/04hd8bd67","country_code":"JP","type":"company","lineage":["https://openalex.org/I924388194"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Nobuyuki Wada","raw_affiliation_strings":["Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan","institution_ids":["https://openalex.org/I924388194"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046876566","display_name":"Hiroshi Takagi","orcid":"https://orcid.org/0000-0002-3668-688X","observed_orcids":["https://orcid.org/0000-0002-3668-688X"]},"institutions":[{"id":"https://openalex.org/I924388194","display_name":"Murata (Japan)","ror":"https://ror.org/04hd8bd67","country_code":"JP","type":"company","lineage":["https://openalex.org/I924388194"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Takagi","raw_affiliation_strings":["Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Murata Manufacturing, Co. Ltd. 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan","institution_ids":["https://openalex.org/I924388194"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050517153","display_name":"Masato Yoshiya","orcid":"https://orcid.org/0000-0003-2029-2525","observed_orcids":["https://orcid.org/0000-0003-2029-2525"]},"institutions":[{"id":"https://openalex.org/I924388194","display_name":"Murata (Japan)","ror":"https://ror.org/04hd8bd67","country_code":"JP","type":"company","lineage":["https://openalex.org/I924388194"]},{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masato Yoshiya","raw_affiliation_strings":["Murata Manufacturing Co., Ltd., 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan","Department of Adaptive Machine Systems, Osaka University, 2-1, Yamadaoka, Suita-shi, Osaka 565-0871, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Murata Manufacturing Co., Ltd., 10-1, Higashikotari 1-chome, Nagaokakyo-shi, Kyoto 617-8555, Japan","institution_ids":["https://openalex.org/I924388194"]},{"raw_affiliation_string":"Department of Adaptive Machine Systems, Osaka University, 2-1, Yamadaoka, Suita-shi, Osaka 565-0871, Japan","institution_ids":["https://openalex.org/I98285908"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5042897532"],"corresponding_institution_ids":["https://openalex.org/I924388194"],"apc_list":{"value":2675,"currency":"USD","value_usd":2675},"apc_paid":null,"fwci":1.2594,"has_fulltext":false,"cited_by_count":65,"citation_normalized_percentile":{"value":0.77331928,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"82","issue":"13","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10107","display_name":"Ferroelectric and Piezoelectric Materials","score":0.7910000085830688,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10107","display_name":"Ferroelectric and Piezoelectric Materials","score":0.7910000085830688,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13249","display_name":"Dielectric properties of ceramics","score":0.1868000030517578,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13251","display_name":"Electrical and Thermal Properties of Materials","score":0.004900000058114529,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/grain-boundaries","display_name":"grain boundaries","score":0.9279999732971191},{"id":"https://openalex.org/keywords/barium-titanate","display_name":"barium titanate","score":0.9829999804496765},{"id":"https://openalex.org/keywords/symmetric-tilt-grain-boundaries","display_name":"symmetric tilt grain boundaries","score":0.890999972820282},{"id":"https://openalex.org/keywords/oxygen-vacancy-diffusion","display_name":"oxygen vacancy diffusion","score":0.8029999732971191},{"id":"https://openalex.org/keywords/local-atomic-structure","display_name":"local atomic structure","score":0.7490000128746033},{"id":"https://openalex.org/keywords/multilayer-ceramic-capacitors","display_name":"multilayer ceramic capacitors","score":0.859000027179718},{"id":"https://openalex.org/keywords/electrical-degradation","display_name":"electrical degradation","score":0.6430000066757202},{"id":"https://openalex.org/keywords/dielectric-materials","display_name":"dielectric materials","score":0.4009999930858612}],"concepts":[{"id":"https://openalex.org/C47908070","wikidata":"https://www.wikidata.org/wiki/Q900515","display_name":"Grain boundary","level":3,"score":0.7153018712997437},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.706209659576416},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.6576153039932251},{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.6436553001403809},{"id":"https://openalex.org/C2779159579","wikidata":"https://www.wikidata.org/wiki/Q415484","display_name":"Barium titanate","level":3,"score":0.6302096247673035},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.5334121584892273},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5181123614311218},{"id":"https://openalex.org/C170751736","wikidata":"https://www.wikidata.org/wiki/Q503601","display_name":"Tetragonal crystal system","level":3,"score":0.46990033984184265},{"id":"https://openalex.org/C137637335","wikidata":"https://www.wikidata.org/wiki/Q899604","display_name":"Crystallite","level":2,"score":0.44493547081947327},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.44197946786880493},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.4015961289405823},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3941248953342438},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3704369068145752},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.33845987915992737},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.3265117406845093},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.32591813802719116},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.19825735688209534},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16050463914871216},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.14657557010650635},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12289616465568542},{"id":"https://openalex.org/C87976508","wikidata":"https://www.wikidata.org/wiki/Q1498213","display_name":"Microstructure","level":2,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.82.134107","doi":"https://doi.org/10.1103/physrevb.82.134107","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.82.134107","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W269211217","https://openalex.org/W1552674405","https://openalex.org/W1973974626","https://openalex.org/W1976676971","https://openalex.org/W1977463334","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1993608837","https://openalex.org/W2001676859","https://openalex.org/W2009908221","https://openalex.org/W2010257691","https://openalex.org/W2010699225","https://openalex.org/W2011803419","https://openalex.org/W2012255403","https://openalex.org/W2037563592","https://openalex.org/W2039588104","https://openalex.org/W2042238009","https://openalex.org/W2058496259","https://openalex.org/W2062506137","https://openalex.org/W2064143392","https://openalex.org/W2065745773","https://openalex.org/W2066401609","https://openalex.org/W2072074277","https://openalex.org/W2078902574","https://openalex.org/W2081997219","https://openalex.org/W2083222334","https://openalex.org/W2083411026","https://openalex.org/W2090702499","https://openalex.org/W2094557851","https://openalex.org/W2095097026","https://openalex.org/W2097731891","https://openalex.org/W2099670859","https://openalex.org/W2115864365","https://openalex.org/W2120390782","https://openalex.org/W2122399501","https://openalex.org/W2122421567","https://openalex.org/W2131338517","https://openalex.org/W2316317481","https://openalex.org/W2318127147","https://openalex.org/W3008970853"],"related_works":["https://openalex.org/W1967093965","https://openalex.org/W619711768","https://openalex.org/W2020665012","https://openalex.org/W2041726303","https://openalex.org/W2597012726","https://openalex.org/W1964318872","https://openalex.org/W2010257691","https://openalex.org/W2796759786","https://openalex.org/W6977799482","https://openalex.org/W2274055077"],"abstract_inverted_index":{"Atomic":[0],"structures":[1,36],"of":[2,15,47,59,65,74,94,127,149,158,169,193,198,214],"[001]":[3],"symmetric":[4],"tilt":[5],"grain":[6],"boundaries":[7],"(GBs)":[8],"and":[9,50,86,152,167],"their":[10],"influences":[11],"on":[12,70,143,147,186],"the":[13,35,41,44,53,57,60,66,71,75,81,101,117,125,144,153,156,187,199,212,215],"trapping":[14,108,122,154,171,220],"oxygen":[16,109,118,132],"vacancies":[17,133,180],"at":[18,184,221],"GBs":[19,185,216,222],"in":[20,43,56,107,155,223],"barium":[21],"titanate":[22],"$({\\text{BaTiO}}_{3})$":[23],"were":[24],"analyzed":[25],"using":[26],"static":[27],"atomistic":[28],"simulation":[29],"techniques.":[30],"It":[31,96],"is":[32,68,97],"found":[33,99],"that":[34,80,100,163],"are":[37,89,172],"determined":[38],"to":[39,51,136,176,217],"minimize":[40],"deficiency":[42],"coordination":[45,140],"numbers":[46],"${\\text{Ti}}^{4+}$":[48,77,85],"ions":[49,88],"suppress":[52],"structural":[54,92],"distortion":[55],"vicinity":[58,157],"GBs.":[61],"The":[62,121],"excess":[63],"energy":[64,151,166],"GB":[67,102,150,165,194],"dependent":[69],"number":[72],"density":[73],"coordination-deficient":[76],"ions,":[78],"indicating":[79],"ionic":[82],"bonds":[83],"between":[84],"${\\text{O}}^{2\\ensuremath{-}}$":[87,129],"responsible":[90],"for":[91,203],"stabilization":[93],"GB.":[95],"also":[98],"plays":[103],"an":[104],"important":[105],"role":[106],"vacancies,":[110],"which":[111],"acts":[112],"as":[113],"a":[114],"resistance":[115],"against":[116],"vacancy's":[119],"diffusion.":[120],"originates":[123],"from":[124],"presence":[126],"irregular":[128],"sites,":[130],"where":[131],"energetically":[134],"prefer":[135],"reside,":[137],"influenced":[138],"by":[139,190],"environment.":[141],"Based":[142],"detailed":[145],"analyses":[146],"origins":[148],"GB,":[159],"new":[160],"physical":[161],"ground":[162],"correlates":[164],"capability":[168],"oxygen-vacancy":[170,219],"provided,":[173],"enabling":[174],"us":[175],"predict":[177],"how":[178],"much":[179],"can":[181,207],"be":[182,208],"trapped":[183],"atomic":[188],"level":[189],"micrometer-order":[191],"measurement":[192],"energy.":[195],"Electrical":[196],"degradation":[197],"${\\text{BaTiO}}_{3}$":[200],"dielectrics":[201],"used":[202],"multilayer":[204],"ceramic":[205],"capacitors":[206],"prevented":[209],"through":[210],"controlling":[211],"characteristics":[213],"promote":[218],"polycrystalline":[224],"materials":[225,228],"via":[226],"modifying":[227],"synthesis":[229],"procedures.":[230]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2016-06-24T00:00:00"}
