{"id":"https://openalex.org/W2000832041","doi":"https://doi.org/10.1103/physrevb.55.735","title":"Adiabatic switching applied to realistic crystalline solids: Vacancy-formation free energy in copper","display_name":"Adiabatic switching applied to realistic crystalline solids: Vacancy-formation free energy in copper","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W2000832041","doi":"https://doi.org/10.1103/physrevb.55.735","mag":"2000832041"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.55.735","doi":"https://doi.org/10.1103/physrevb.55.735","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.55.735","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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":true,"oa_status":"green","oa_url":"https://hdl.handle.net/20.500.12733/1665051","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102706544","display_name":"Maurice de Koning","orcid":"https://orcid.org/0000-0002-0035-4170","observed_orcids":["https://orcid.org/0000-0002-0035-4170"]},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"M. de Koning","raw_affiliation_strings":["Instituto de F\u00edsica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, S\u00e3o Paulo, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I181391015"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019125353","display_name":"Alex Antonelli","orcid":"https://orcid.org/0000-0002-2784-812X","observed_orcids":["https://orcid.org/0000-0002-2784-812X"]},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"A. Antonelli","raw_affiliation_strings":["Instituto de F\u00edsica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, S\u00e3o Paulo, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I181391015"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I181391015"],"apc_list":null,"apc_paid":null,"fwci":6.7677,"has_fulltext":false,"cited_by_count":55,"citation_normalized_percentile":{"value":0.97115524,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"55","issue":"2","first_page":"735","last_page":"744"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13645","display_name":"Thermodynamic and Structural Properties of Metals and Alloys","score":0.8574000000953674,"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/T13645","display_name":"Thermodynamic and Structural Properties of Metals and Alloys","score":0.8574000000953674,"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":0.10000000149011612,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.01720000058412552,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/adiabatic-switching","display_name":"adiabatic switching","score":0.9399999976158142},{"id":"https://openalex.org/keywords/copper","display_name":"copper","score":0.9039999842643738},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.9049999713897705},{"id":"https://openalex.org/keywords/bulk-free-energy","display_name":"bulk free energy","score":0.7269999980926514},{"id":"https://openalex.org/keywords/entropy","display_name":"entropy","score":0.5019999742507935},{"id":"https://openalex.org/keywords/enthalpy-of-formation","display_name":"enthalpy of formation","score":0.7720000147819519},{"id":"https://openalex.org/keywords/tight-binding-potential","display_name":"tight-binding potential","score":0.8109999895095825},{"id":"https://openalex.org/keywords/harmonic-oscillator","display_name":"harmonic oscillator","score":0.6650000214576721},{"id":"https://openalex.org/keywords/phonon-frequencies","display_name":"phonon frequencies","score":0.6579999923706055},{"id":"https://openalex.org/keywords/interatomic-potentials","display_name":"interatomic potentials","score":0.6769999861717224}],"concepts":[{"id":"https://openalex.org/C91556481","wikidata":"https://www.wikidata.org/wiki/Q208388","display_name":"Isochoric process","level":2,"score":0.6450375914573669},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.6039370894432068},{"id":"https://openalex.org/C146211579","wikidata":"https://www.wikidata.org/wiki/Q137649","display_name":"Isobaric process","level":2,"score":0.5775335431098938},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.5309996604919434},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5154160261154175},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5105217695236206},{"id":"https://openalex.org/C133347239","wikidata":"https://www.wikidata.org/wiki/Q486921","display_name":"Isothermal process","level":2,"score":0.5080585479736328},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.507752537727356},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.5069311261177063},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.50180983543396},{"id":"https://openalex.org/C544778455","wikidata":"https://www.wikidata.org/wiki/Q753","display_name":"Copper","level":2,"score":0.4109460115432739},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3987319767475128},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34105271100997925},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.26137271523475647},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10424861311912537},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1103/physrevb.55.735","doi":"https://doi.org/10.1103/physrevb.55.735","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.55.735","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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"},{"id":"pmh:oai:repositorio.unicamp.br:REPOSIP/76785","doi":null,"is_oa":false,"landing_page_url":"http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/76785","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Web of Science","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:americanae.aecid.es:2829025","doi":null,"is_oa":false,"landing_page_url":"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.735","pdf_url":null,"source":{"id":"https://openalex.org/S4306400786","display_name":"Americanae (AECID Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"WOS","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:https://www.repositorio.unicamp.br/:1216366","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/20.500.12733/1665051","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"reponame:Reposit\u00f3rio da Produ\u00e7\u00e3o Cient\u00edfica e Intelectual da Unicamp","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:oai:https://www.repositorio.unicamp.br/:1216366","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/20.500.12733/1665051","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"reponame:Reposit\u00f3rio da Produ\u00e7\u00e3o Cient\u00edfica e Intelectual da Unicamp","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W584626864","https://openalex.org/W649846466","https://openalex.org/W1971179163","https://openalex.org/W1976725245","https://openalex.org/W1977563461","https://openalex.org/W1984248118","https://openalex.org/W1992606990","https://openalex.org/W1998596805","https://openalex.org/W2009094731","https://openalex.org/W2014362928","https://openalex.org/W2026584182","https://openalex.org/W2051082589","https://openalex.org/W2083952218","https://openalex.org/W2086634221","https://openalex.org/W2097650833","https://openalex.org/W2132304640","https://openalex.org/W2146462263","https://openalex.org/W2993880730","https://openalex.org/W4253563223","https://openalex.org/W4289253113","https://openalex.org/W4300542755"],"related_works":["https://openalex.org/W2551583104","https://openalex.org/W1964501940","https://openalex.org/W1994719592","https://openalex.org/W2060344165","https://openalex.org/W2326367016","https://openalex.org/W2086171247","https://openalex.org/W4404188930","https://openalex.org/W2315776471","https://openalex.org/W2018541433","https://openalex.org/W2391092067"],"abstract_inverted_index":{"We":[0],"study":[1],"the":[2,5,86,93,137,148,152,156,161,166,203,208],"application":[3],"of":[4,22,46,61,71,85,92,95,100,139,151,189],"adiabatic":[6],"switching":[7,39,133],"molecular":[8,80],"dynamics":[9,81],"method":[10,179],"to":[11,90,104,182],"determine":[12],"bulk":[13,30,110,204],"and":[14,113,155,170],"vacancy-formation":[15,123,209],"Gibbs":[16,124],"free":[17,31,111,125],"energies":[18],"as":[19,205,207],"a":[20,43,52,59,96,140,193],"function":[21],"temperature":[23],"at":[24],"zero":[25],"pressure":[26],"for":[27,202],"copper.":[28],"The":[29,68,83,108,122,178],"energy":[32,112,126,163],"has":[33,127,180],"been":[34,128],"determined":[35,75],"through":[36,51],"isochoric":[37],"isothermal":[38,79,132],"procedures":[40,134],"in":[41,102,116,135,160],"which":[42,136],"system":[44,60],"consisting":[45],"500":[47,62],"copper":[48,101,142],"atoms":[49],"interacting":[50],"semiempirical":[53],"tight-binding":[54],"potential":[55,154],"is":[56,88],"turned":[57],"into":[58],"independent":[63],"identical":[64],"three-dimensional":[65],"harmonic":[66],"oscillators.":[67],"equilibrium":[69,77],"volumes":[70],"these":[72],"simulations":[73],"were":[74,197],"from":[76,130],"isobaric":[78,131],"simulations.":[82],"frequency":[84,99],"oscillators":[87],"chosen":[89],"be":[91,183],"order":[94,103],"principal":[97],"phonon":[98],"achieve":[105],"competitive":[106],"convergence.":[107],"resulting":[109],"entropy":[114],"are":[115,144],"excellent":[117],"agreement":[118],"with":[119,175],"experimental":[120,176],"values.":[121],"computed":[129],"interactions":[138],"single":[141],"atom":[143],"switched":[145],"off.":[146],"Considering":[147],"limited":[149],"accuracy":[150],"interatomic":[153],"numerical":[157],"noise":[158],"present":[159],"small":[162],"differences":[164],"measured,":[165],"estimated":[167],"formation":[168],"enthalpies":[169],"entropies":[171],"agree":[172],"remarkably":[173],"well":[174,206],"data.":[177],"shown":[181],"computationally":[184],"efficient.":[185],"Typically,":[186],"6":[187],"h":[188],"CPU":[190],"time":[191],"on":[192],"Digital":[194],"Alpha":[195],"3000/900":[196],"required":[198],"per":[199],"data":[200],"point":[201],"parameters.":[210]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}