{"id":"https://openalex.org/W3116009986","doi":"https://doi.org/10.7498/aps.63.148101","title":"First-principles characterization of lanthanum occupying tendency in -Fe and effect on grain boundaries","display_name":"First-principles characterization of lanthanum occupying tendency in -Fe and effect on grain boundaries","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W3116009986","doi":"https://doi.org/10.7498/aps.63.148101","mag":"3116009986"},"language":"en","primary_location":{"id":"doi:10.7498/aps.63.148101","doi":"https://doi.org/10.7498/aps.63.148101","is_oa":true,"landing_page_url":"https://doi.org/10.7498/aps.63.148101","pdf_url":null,"source":{"id":"https://openalex.org/S950076683","display_name":"Acta Physica Sinica","issn_l":"1000-3290","issn":["1000-3290"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310319982","host_organization_name":"Science Press","host_organization_lineage":["https://openalex.org/P4310319982"],"host_organization_lineage_names":["Science Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Physica Sinica","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.7498/aps.63.148101","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Wang Hai-Yan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wang Hai-Yan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101797122","display_name":"Xueyun Gao","orcid":"https://orcid.org/0000-0002-8553-8402","observed_orcids":["https://orcid.org/0000-0002-8553-8402"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gao Xue-Yun","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110022778","display_name":"Huiping Ren","orcid":"https://orcid.org/0000-0002-2140-7737","observed_orcids":["https://orcid.org/0000-0002-2140-7737"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ren Hui-Ping","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101743553","display_name":"Hongwei Zhang","orcid":"https://orcid.org/0009-0000-3793-9968","observed_orcids":["https://orcid.org/0009-0000-3793-9968"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhang Hong-Wei","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5097050946","display_name":"Tan Hui-Jie","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tan Hui-Jie","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.6243,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.65080031,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"63","issue":"14","first_page":"148101","last_page":"148101"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10204","display_name":"Microstructure and mechanical properties","score":0.3515999913215637,"subfield":{"id":"https://openalex.org/subfields/2506","display_name":"Metals and Alloys"},"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/T10204","display_name":"Microstructure and mechanical properties","score":0.3515999913215637,"subfield":{"id":"https://openalex.org/subfields/2506","display_name":"Metals and Alloys"},"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/T10592","display_name":"Fusion materials and technologies","score":0.24060000479221344,"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/T10386","display_name":"Microstructure and Mechanical Properties of Steels","score":0.1843000054359436,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical 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/lanthanum","display_name":"lanthanum","score":0.8600000143051147},{"id":"https://openalex.org/keywords/alpha-iron","display_name":"alpha-iron","score":0.6710000038146973},{"id":"https://openalex.org/keywords/grain-boundaries","display_name":"grain boundaries","score":0.8600000143051147},{"id":"https://openalex.org/keywords/symmetric-tilt-grain-boundaries","display_name":"symmetric tilt grain boundaries","score":0.8820000290870667},{"id":"https://openalex.org/keywords/impurity-formation-energy","display_name":"impurity formation energy","score":0.8289999961853027},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.9409999847412109},{"id":"https://openalex.org/keywords/charge-redistribution","display_name":"charge redistribution","score":0.8999999761581421},{"id":"https://openalex.org/keywords/grain-boundary-stability","display_name":"grain boundary stability","score":0.6859999895095825},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.8410000205039978},{"id":"https://openalex.org/keywords/mechanical-properties","display_name":"mechanical properties","score":0.5009999871253967}],"concepts":[{"id":"https://openalex.org/C47908070","wikidata":"https://www.wikidata.org/wiki/Q900515","display_name":"Grain boundary","level":3,"score":0.8510492444038391},{"id":"https://openalex.org/C132378524","wikidata":"https://www.wikidata.org/wiki/Q769463","display_name":"Pseudopotential","level":2,"score":0.7767186760902405},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6269797086715698},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.5995872616767883},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5518379211425781},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4938388466835022},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4691164791584015},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.4371044337749481},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3464272618293762},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20651060342788696},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.152898907661438},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09343311190605164},{"id":"https://openalex.org/C87976508","wikidata":"https://www.wikidata.org/wiki/Q1498213","display_name":"Microstructure","level":2,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.7498/aps.63.148101","doi":"https://doi.org/10.7498/aps.63.148101","is_oa":true,"landing_page_url":"https://doi.org/10.7498/aps.63.148101","pdf_url":null,"source":{"id":"https://openalex.org/S950076683","display_name":"Acta Physica Sinica","issn_l":"1000-3290","issn":["1000-3290"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310319982","host_organization_name":"Science Press","host_organization_lineage":["https://openalex.org/P4310319982"],"host_organization_lineage_names":["Science Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Physica Sinica","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.7498/aps.63.148101","doi":"https://doi.org/10.7498/aps.63.148101","is_oa":true,"landing_page_url":"https://doi.org/10.7498/aps.63.148101","pdf_url":null,"source":{"id":"https://openalex.org/S950076683","display_name":"Acta Physica Sinica","issn_l":"1000-3290","issn":["1000-3290"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310319982","host_organization_name":"Science Press","host_organization_lineage":["https://openalex.org/P4310319982"],"host_organization_lineage_names":["Science Press"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Physica Sinica","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1751902500","https://openalex.org/W1967537444","https://openalex.org/W1975874773","https://openalex.org/W1981987879","https://openalex.org/W1984371378","https://openalex.org/W2011251178","https://openalex.org/W2042509164","https://openalex.org/W2078978350","https://openalex.org/W2166244948","https://openalex.org/W2215387310","https://openalex.org/W2218755265","https://openalex.org/W2268360511","https://openalex.org/W2525498898","https://openalex.org/W3116214796"],"related_works":["https://openalex.org/W2982613012","https://openalex.org/W7096546073","https://openalex.org/W4401528599","https://openalex.org/W1978613712","https://openalex.org/W4407146514","https://openalex.org/W3114606927","https://openalex.org/W2119050236","https://openalex.org/W2896964667","https://openalex.org/W2091299341","https://openalex.org/W2056635923"],"abstract_inverted_index":{"The":[0,39,78],"-Fe":[1,54,72,102],"3[110]":[2],"(112)":[3],"symmetrical":[4],"tilt":[5],"grain":[6,50,73,95,103,142,150,181,197],"boundary":[7,51,74,96,133,151,182,198],"model":[8],"is":[9,29,75,155],"established":[10],"by":[11],"the":[12,25,33,53,56,65,82,85,94,99,112,118,122,131,136,141,149,156,159,164,174,180,185,188,192,196],"coincidence":[13],"site":[14],"lattice":[15],"theory.":[16],"First-principles":[17],"plane":[18],"wave":[19],"ultrasoft":[20],"pseudopotential":[21],"method":[22],"based":[23],"on":[24,145,179],"density":[26,176],"functional":[27],"theory":[28],"used":[30],"to":[31,46,89,184],"calculate":[32],"La":[34,43,69,100,113,125,170],"occupying":[35],"tendency":[36],"in":[37,52,71,84,130,140],"-Fe.":[38],"results":[40,79],"show":[41],"that":[42,81],"elements":[44],"tend":[45],"be":[47],"located":[48],"at":[49],"since":[55],"impurity":[57],"formation":[58],"energy":[59,165,190],"keeps":[60],"lowest.":[61],"On":[62],"this":[63],"basis,":[64],"electronic":[66],"structure":[67],"of":[68,148,167,177,191],"doped":[70,114],"also":[76,152,172],"calculated.":[77],"indicate":[80],"charges":[83],"system":[86],"are":[87],"redistributed":[88],"provide":[90],"more":[91,109,199],"electrons":[92],"for":[93],"bonding":[97],"when":[98],"occupies":[101],"boundary.":[104],"Meanwhile,":[105],"Fe":[106,128,137],"atoms":[107,129],"obtain":[108],"electrons,":[110],"and":[111,127,135,144,194],"region":[115],"combination":[116],"has":[117],"ion-tendency":[119],"toward":[120],"strengthening":[121],"interaction":[123],"between":[124],"atom":[126,138],"adjacent":[132],"region,":[134],"bonds":[139],"boundaries":[143],"both":[146],"sides":[147],"strengthen,":[153],"which":[154],"reason":[157],"why":[158],"mechanical":[160],"properties":[161],"change":[162],"from":[163],"point":[166],"view.":[168],"Moreover,":[169],"addition":[171],"makes":[173],"atomic":[175],"states":[178],"move":[183],"left,":[186],"reduce":[187],"total":[189],"system,":[193],"make":[195],"stable.":[200]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-09-27T08:07:27.782135","created_date":"2021-01-05T00:00:00"}