{"id":"https://openalex.org/W3176024014","doi":"https://doi.org/10.1016/j.commatsci.2021.110682","title":"Selective oxidation of thermoelectric TiNiSn","display_name":"Selective oxidation of thermoelectric TiNiSn","publication_year":2021,"publication_date":"2021-06-27","ids":{"openalex":"https://openalex.org/W3176024014","doi":"https://doi.org/10.1016/j.commatsci.2021.110682","mag":"3176024014"},"language":"en","primary_location":{"id":"doi:10.1016/j.commatsci.2021.110682","doi":"https://doi.org/10.1016/j.commatsci.2021.110682","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2021.110682","pdf_url":"https://www.sciencedirect.com/science/article/pii/S0927025621004092/pdf","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","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://www.sciencedirect.com/science/article/pii/S0927025621004092/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065034554","display_name":"Denis Mu\u0161i\u0107","orcid":"https://orcid.org/0000-0003-2303-3676","observed_orcids":["https://orcid.org/0000-0003-2303-3676"]},"institutions":[{"id":"https://openalex.org/I183111857","display_name":"Malm\u00f6 University","ror":"https://ror.org/05wp7an13","country_code":"SE","type":"education","lineage":["https://openalex.org/I183111857"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Denis Music","raw_affiliation_strings":["Department of Materials Science and Applied Mathematics, Malm\u00f6 University, SE-205 06 Malm\u00f6, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Applied Mathematics, Malm\u00f6 University, SE-205 06 Malm\u00f6, Sweden","institution_ids":["https://openalex.org/I183111857"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010735876","display_name":"Keke Chang","orcid":"https://orcid.org/0000-0001-9118-7031","observed_orcids":["https://orcid.org/0000-0001-9118-7031"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165339","display_name":"Ningbo Institute of Industrial Technology","ror":"https://ror.org/05nqg3g04","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165339"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Keke Chang","raw_affiliation_strings":["Key Laboratory of Marine Materials and Related Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, 1219 Zhongguan West Road, Zhenhai District, Ningbo, Zhejiang 315201, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Marine Materials and Related Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, 1219 Zhongguan West Road, Zhenhai District, Ningbo, Zhejiang 315201, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210165339"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5065034554"],"corresponding_institution_ids":["https://openalex.org/I183111857"],"apc_list":{"value":2730,"currency":"USD","value_usd":2730},"apc_paid":{"value":2730,"currency":"USD","value_usd":2730},"fwci":0.0712,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.22756526,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"198","issue":null,"first_page":"110682","last_page":"110682"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.9502000212669373,"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/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.9502000212669373,"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/T12200","display_name":"Heusler alloys: electronic and magnetic properties","score":0.02810000069439411,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10626","display_name":"High-Temperature Coating Behaviors","score":0.002899999963119626,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/tinisn","display_name":"TiNiSn","score":0.9800000190734863},{"id":"https://openalex.org/keywords/half-heusler-compounds","display_name":"half-Heusler compounds","score":0.9160000085830688},{"id":"https://openalex.org/keywords/selective-oxidation","display_name":"selective oxidation","score":0.8339999914169312},{"id":"https://openalex.org/keywords/oxygen-chemisorption","display_name":"oxygen chemisorption","score":0.671999990940094},{"id":"https://openalex.org/keywords/oxygen-diffusion","display_name":"oxygen diffusion","score":0.675000011920929},{"id":"https://openalex.org/keywords/point-defects","display_name":"point defects","score":0.8050000071525574},{"id":"https://openalex.org/keywords/ti2o3","display_name":"Ti2O3","score":0.7820000052452087},{"id":"https://openalex.org/keywords/ti3o5","display_name":"Ti3O5","score":0.8740000128746033},{"id":"https://openalex.org/keywords/titanium-dioxide","display_name":"titanium dioxide","score":0.9620000123977661},{"id":"https://openalex.org/keywords/tio","display_name":"TiO","score":0.8799999952316284},{"id":"https://openalex.org/keywords/thermodynamic-analysis","display_name":"thermodynamic analysis","score":0.7749999761581421},{"id":"https://openalex.org/keywords/thermoelectric-materials","display_name":"thermoelectric materials","score":0.7279999852180481}],"concepts":[{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.6437832117080688},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.5702913403511047},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5331264138221741},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.5173008441925049},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5110129117965698},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5021138191223145},{"id":"https://openalex.org/C154256306","wikidata":"https://www.wikidata.org/wiki/Q41795528","display_name":"Inert","level":2,"score":0.4427390694618225},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4269920587539673},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4186658263206482},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.37689343094825745},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36054009199142456},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2327772080898285},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.22092479467391968},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07566580176353455},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1016/j.commatsci.2021.110682","doi":"https://doi.org/10.1016/j.commatsci.2021.110682","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2021.110682","pdf_url":"https://www.sciencedirect.com/science/article/pii/S0927025621004092/pdf","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},{"id":"pmh:oai:DiVA.org:mau-44307","doi":null,"is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-44307","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86987016","host_organization_name":"KTH Royal Institute of Technology","host_organization_lineage":["https://openalex.org/I86987016"],"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":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:ir.nimte.ac.cn/:174433/21439","doi":null,"is_oa":false,"landing_page_url":"http://ir.nimte.ac.cn/handle/174433/21439","pdf_url":null,"source":{"id":"https://openalex.org/S7407064368","display_name":"Ningbo Institute of Materials Technology and Engineering, CAS Institutional Repository","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":"","raw_type":"\u671f\u520a\u8bba\u6587"}],"best_oa_location":{"id":"doi:10.1016/j.commatsci.2021.110682","doi":"https://doi.org/10.1016/j.commatsci.2021.110682","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2021.110682","pdf_url":"https://www.sciencedirect.com/science/article/pii/S0927025621004092/pdf","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7899474220","display_name":"FeCrAl\u57fa\u6838\u71c3\u6599\u5305\u58f3\u6750\u6599\u7684\u96c6\u6210\u8ba1\u7b97\u3001\u5236\u5907\u4e0e\u6027\u80fd\u7814\u7a76","funder_award_id":"51971235","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"},{"id":"https://openalex.org/F4320336380","display_name":"National Supercomputer Centre, Link\u00f6pings Universitet","ror":"https://ror.org/054wejp28"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3176024014.pdf","grobid_xml":"https://content.openalex.org/works/W3176024014.grobid-xml"},"referenced_works_count":70,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W578035796","https://openalex.org/W639357018","https://openalex.org/W810697658","https://openalex.org/W1509345248","https://openalex.org/W1532584270","https://openalex.org/W1661880690","https://openalex.org/W1791221715","https://openalex.org/W1967960985","https://openalex.org/W1974440672","https://openalex.org/W1980536287","https://openalex.org/W1981368803","https://openalex.org/W1989687581","https://openalex.org/W1990256339","https://openalex.org/W1991682302","https://openalex.org/W2002962614","https://openalex.org/W2004117188","https://openalex.org/W2004893140","https://openalex.org/W2016472765","https://openalex.org/W2017453082","https://openalex.org/W2024551162","https://openalex.org/W2032162418","https://openalex.org/W2032343849","https://openalex.org/W2033555461","https://openalex.org/W2045013864","https://openalex.org/W2048405917","https://openalex.org/W2052865731","https://openalex.org/W2058720381","https://openalex.org/W2063477392","https://openalex.org/W2064727976","https://openalex.org/W2067975021","https://openalex.org/W2070059498","https://openalex.org/W2078571947","https://openalex.org/W2081906625","https://openalex.org/W2082896442","https://openalex.org/W2089469157","https://openalex.org/W2103654907","https://openalex.org/W2104196136","https://openalex.org/W2115042855","https://openalex.org/W2118541545","https://openalex.org/W2133836554","https://openalex.org/W2134617724","https://openalex.org/W2137450565","https://openalex.org/W2148596493","https://openalex.org/W2153758300","https://openalex.org/W2167190902","https://openalex.org/W2214970449","https://openalex.org/W2293416975","https://openalex.org/W2326488030","https://openalex.org/W2439516988","https://openalex.org/W2472071749","https://openalex.org/W2513494277","https://openalex.org/W2597655381","https://openalex.org/W2741796984","https://openalex.org/W2761644598","https://openalex.org/W2769673443","https://openalex.org/W2800974471","https://openalex.org/W2900670493","https://openalex.org/W2901848267","https://openalex.org/W2902725425","https://openalex.org/W2904273202","https://openalex.org/W2943981326","https://openalex.org/W2980891838","https://openalex.org/W2980947227","https://openalex.org/W3004495255","https://openalex.org/W3006108694","https://openalex.org/W3011797793","https://openalex.org/W3038237526","https://openalex.org/W4285719527","https://openalex.org/W6697267987"],"related_works":["https://openalex.org/W2090139535","https://openalex.org/W2607231013","https://openalex.org/W2900670493","https://openalex.org/W2944400367","https://openalex.org/W2590437320","https://openalex.org/W2884596876","https://openalex.org/W2102022221","https://openalex.org/W2317068237","https://openalex.org/W3214446281","https://openalex.org/W2047643980"],"abstract_inverted_index":{"Multiscale":[0],"modelling,":[1],"involving":[2],"thermodynamic":[3],"assessment":[4],"and":[5,35,41,54,69,71,76,99],"molecular":[6],"dynamics":[7],"based":[8],"on":[9,95,126],"density":[10],"functional":[11],"theory,":[12],"was":[13],"employed":[14],"to":[15,20,74,89,111],"unravel":[16],"oxidation":[17,131],"mechanisms":[18],"pertinent":[19],"half-Heusler":[21],"TiNiSn":[22],"(space":[23],"group":[24],"F-43":[25],"m),":[26],"in":[27],"particular":[28],"counterintuitive":[29],"Ni":[30,58,82,128],"inertness.":[31],"O2":[32],"molecules":[33],"dissociate":[34],"chemisorb":[36],"onto":[37],"TiNiSn(0":[38],"0":[39],"1)":[40],"TiNiSn(1":[42],"1":[43],"0),":[44],"which":[45,85],"is":[46,59,83,109],"followed":[47],"by":[48],"ingress":[49],"of":[50,132],"O.":[51],"Both":[52],"Ti":[53,75,105],"Sn":[55,77],"egress,":[56],"while":[57,81],"less":[60],"mobile.":[61],"Such":[62],"diffusion":[63],"processes":[64],"yield":[65],"point":[66],"defects":[67],"(vacancies":[68],"interstitials)":[70],"give":[72],"rise":[73],"binary":[78],"oxide":[79,106],"formation,":[80],"inert,":[84],"may":[86],"be":[87,112],"corelated":[88],"its":[90],"relatively":[91],"low":[92],"mobility.":[93],"Based":[94],"the":[96,104,123,127],"Mulliken":[97],"analysis":[98],"thermodynamics":[100],"at":[101],"900":[102],"K,":[103],"formation":[107],"sequence":[108],"suggested":[110],"Ti2O3":[113],"\u2192":[114,116,118],"Ti3O5":[115],"TiO2":[117],"TiO.":[119],"These":[120],"data":[121],"explain":[122],"experimental":[124],"observations":[125],"inertness":[129],"during":[130],"TiNiSn.":[133]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2021-07-05T00:00:00"}
