{"id":"https://openalex.org/W7128630463","doi":"https://doi.org/10.1016/j.jnucmat.2026.156521","title":"Multiscale modeling of Zr corrosion: Predicting microstructures of oxide films","display_name":"Multiscale modeling of Zr corrosion: Predicting microstructures of oxide films","publication_year":2026,"publication_date":"2026-02-12","ids":{"openalex":"https://openalex.org/W7128630463","doi":"https://doi.org/10.1016/j.jnucmat.2026.156521"},"language":"en","primary_location":{"id":"doi:10.1016/j.jnucmat.2026.156521","doi":"https://doi.org/10.1016/j.jnucmat.2026.156521","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jnucmat.2026.156521","pdf_url":null,"source":{"id":"https://openalex.org/S149516416","display_name":"Journal of Nuclear Materials","issn_l":"0022-3115","issn":["0022-3115","1873-4820"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-1","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":"Journal of Nuclear Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.jnucmat.2026.156521","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"K. Starkey","orcid":"https://orcid.org/0000-0001-9798-4541","observed_orcids":["https://orcid.org/0000-0001-9798-4541"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"K. Starkey","raw_affiliation_strings":["Materials Design, Inc., 12121 Scripps Summit Drive, Suite 160, USA"],"raw_orcid":"https://orcid.org/0000-0001-9798-4541","affiliations":[{"raw_affiliation_string":"Materials Design, Inc., 12121 Scripps Summit Drive, Suite 160, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027259236","display_name":"Leonid Kahle","orcid":"https://orcid.org/0000-0002-4440-5996","observed_orcids":["https://orcid.org/0000-0002-4440-5996"]},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"L. Kahle","raw_affiliation_strings":["Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France"],"raw_orcid":"https://orcid.org/0000-0002-4440-5996","affiliations":[{"raw_affiliation_string":"Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066995257","display_name":"Mikael Christensen","orcid":"https://orcid.org/0000-0002-7078-124X","observed_orcids":["https://orcid.org/0000-0002-7078-124X"]},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"M. Christensen","raw_affiliation_strings":["Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France"],"raw_orcid":"https://orcid.org/0000-0002-7078-124X","affiliations":[{"raw_affiliation_string":"Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000642474","display_name":"Volker Eyert","orcid":"https://orcid.org/0000-0003-4281-1592","observed_orcids":["https://orcid.org/0000-0003-4281-1592"]},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"V. Eyert","raw_affiliation_strings":["Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France"],"raw_orcid":"https://orcid.org/0000-0003-4281-1592","affiliations":[{"raw_affiliation_string":"Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062498684","display_name":"Anter El Azab","orcid":"https://orcid.org/0000-0002-9053-9063","observed_orcids":["https://orcid.org/0000-0002-9053-9063"]},"institutions":[{"id":"https://openalex.org/I219193219","display_name":"Purdue University West Lafayette","ror":"https://ror.org/02dqehb95","country_code":"US","type":"education","lineage":["https://openalex.org/I219193219"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A. El-Azab","raw_affiliation_strings":["School of Materials Engineering, Purdue University, West Lafayette, IN 47907, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Engineering, Purdue University, West Lafayette, IN 47907, USA","institution_ids":["https://openalex.org/I219193219"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051961449","display_name":"Clint B. Geller","orcid":"https://orcid.org/0000-0003-2414-5928","observed_orcids":["https://orcid.org/0000-0003-2414-5928"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"C.B. Geller","raw_affiliation_strings":["Materials Design, Inc., 12121 Scripps Summit Drive, Suite 160, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Design, Inc., 12121 Scripps Summit Drive, Suite 160, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084153305","display_name":"Aditya Shivprasad","orcid":"https://orcid.org/0000-0001-8515-2756","observed_orcids":["https://orcid.org/0000-0001-8515-2756"]},"institutions":[{"id":"https://openalex.org/I1335486098","display_name":"Electric Power Research Institute","ror":"https://ror.org/02dqztz06","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1335486098"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A.P. Shivprasad","raw_affiliation_strings":["Electric Power Research Institute,1300 W. W.T. Harris Blvd, Charlotte, NC, USA"],"raw_orcid":"https://orcid.org/0000-0001-8515-2756","affiliations":[{"raw_affiliation_string":"Electric Power Research Institute,1300 W. W.T. Harris Blvd, Charlotte, NC, USA","institution_ids":["https://openalex.org/I1335486098"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034191264","display_name":"E. Wimmer","orcid":"https://orcid.org/0000-0002-7079-9589","observed_orcids":["https://orcid.org/0000-0002-7079-9589"]},"institutions":[{"id":"https://openalex.org/I4210129840","display_name":"Materials Design (France)","ror":"https://ror.org/03g1x1714","country_code":"FR","type":"company","lineage":["https://openalex.org/I4210129840"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"E. Wimmer","raw_affiliation_strings":["Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France"],"raw_orcid":"https://orcid.org/0000-0002-7079-9589","affiliations":[{"raw_affiliation_string":"Materials Design s.a.r.l., 42 Avenue Verdier, 92120 Montrouge, France","institution_ids":["https://openalex.org/I4210129840"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2640,"currency":"USD","value_usd":2640},"apc_paid":{"value":2640,"currency":"USD","value_usd":2640},"fwci":3.1137,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.89096812,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"625","issue":null,"first_page":"156521","last_page":"156521"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11242","display_name":"Nuclear Materials and Properties","score":0.9868000149726868,"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/T11242","display_name":"Nuclear Materials and Properties","score":0.9868000149726868,"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/T10592","display_name":"Fusion materials and technologies","score":0.008799999952316284,"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/T10626","display_name":"High-Temperature Coating Behaviors","score":0.0013000000035390258,"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/zirconium-corrosion","display_name":"zirconium corrosion","score":0.9919999837875366},{"id":"https://openalex.org/keywords/oxide-film-microstructure","display_name":"oxide film microstructure","score":0.8960000276565552},{"id":"https://openalex.org/keywords/oxygen-diffusion-barrier","display_name":"oxygen diffusion barrier","score":0.9750000238418579},{"id":"https://openalex.org/keywords/crack-nucleation","display_name":"crack nucleation","score":0.9490000009536743},{"id":"https://openalex.org/keywords/phase-field-modeling","display_name":"phase-field simulation","score":0.8510000109672546},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.9020000100135803},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.5799999833106995},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.5559999942779541},{"id":"https://openalex.org/keywords/elastic-anisotropy","display_name":"elastic anisotropy","score":0.722000002861023},{"id":"https://openalex.org/keywords/interfacial-energy","display_name":"interfacial energy","score":0.6769999861717224},{"id":"https://openalex.org/keywords/thermochemical-data","display_name":"thermochemical data","score":0.5019999742507935}],"concepts":[{"id":"https://openalex.org/C141123601","wikidata":"https://www.wikidata.org/wiki/Q6935072","display_name":"Multiscale modeling","level":2,"score":0.9244999885559082},{"id":"https://openalex.org/C87976508","wikidata":"https://www.wikidata.org/wiki/Q1498213","display_name":"Microstructure","level":2,"score":0.7519999742507935},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7200000286102295},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.5809999704360962},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.4018999934196472},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.3391999900341034},{"id":"https://openalex.org/C45206210","wikidata":"https://www.wikidata.org/wiki/Q2415817","display_name":"Nanoscopic scale","level":2,"score":0.2903999984264374},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.27959999442100525},{"id":"https://openalex.org/C2989031253","wikidata":"https://www.wikidata.org/wiki/Q925667","display_name":"Numerical modeling","level":2,"score":0.24120000004768372},{"id":"https://openalex.org/C19067145","wikidata":"https://www.wikidata.org/wiki/Q1137203","display_name":"Thin film","level":2,"score":0.24070000648498535}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1016/j.jnucmat.2026.156521","doi":"https://doi.org/10.1016/j.jnucmat.2026.156521","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jnucmat.2026.156521","pdf_url":null,"source":{"id":"https://openalex.org/S149516416","display_name":"Journal of Nuclear Materials","issn_l":"0022-3115","issn":["0022-3115","1873-4820"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-1","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":"Journal of Nuclear Materials","raw_type":"journal-article"},{"id":"doi:10.2139/ssrn.5804444","doi":"https://doi.org/10.2139/ssrn.5804444","is_oa":true,"landing_page_url":"https://doi.org/10.2139/ssrn.5804444","pdf_url":null,"source":{"id":"https://openalex.org/S4210172589","display_name":"SSRN Electronic Journal","issn_l":"1556-5068","issn":["1556-5068"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1318003438","host_organization_name":"RELX Group (Netherlands)","host_organization_lineage":["https://openalex.org/I1318003438"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:arXiv.org:2610.28493","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.28493","pdf_url":"https://arxiv.org/pdf/2610.28493","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2610.28493","doi":"https://doi.org/10.48550/arxiv.2610.28493","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.28493","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"doi:10.1016/j.jnucmat.2026.156521","doi":"https://doi.org/10.1016/j.jnucmat.2026.156521","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jnucmat.2026.156521","pdf_url":null,"source":{"id":"https://openalex.org/S149516416","display_name":"Journal of Nuclear Materials","issn_l":"0022-3115","issn":["0022-3115","1873-4820"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-1","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":"Journal of Nuclear Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F3409124047","display_name":"Naval Nuclear Laboratory","ror":"https://ror.org/03b59sv32"},{"id":"https://openalex.org/F4320310509","display_name":"Electric Power Research Institute","ror":"https://ror.org/02dqztz06"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7128630463.pdf","grobid_xml":"https://content.openalex.org/works/W7128630463.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W26088913","https://openalex.org/W952890632","https://openalex.org/W1006600736","https://openalex.org/W1632803237","https://openalex.org/W1739232623","https://openalex.org/W1971822754","https://openalex.org/W1975184523","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1985704283","https://openalex.org/W1999515131","https://openalex.org/W2001372750","https://openalex.org/W2001753500","https://openalex.org/W2007395042","https://openalex.org/W2036058479","https://openalex.org/W2038611566","https://openalex.org/W2041204822","https://openalex.org/W2042184810","https://openalex.org/W2067174200","https://openalex.org/W2083222334","https://openalex.org/W2084335503","https://openalex.org/W2150429367","https://openalex.org/W2230728100","https://openalex.org/W2277023256","https://openalex.org/W2492763125","https://openalex.org/W2774180927","https://openalex.org/W2884676413","https://openalex.org/W2888255676","https://openalex.org/W2899512667","https://openalex.org/W2924974743","https://openalex.org/W2936336830","https://openalex.org/W2943626891","https://openalex.org/W2947079259","https://openalex.org/W3010147311","https://openalex.org/W3026469900","https://openalex.org/W3118249832","https://openalex.org/W4255220564","https://openalex.org/W4306746793","https://openalex.org/W4319789094"],"related_works":["https://openalex.org/W2039875807","https://openalex.org/W2106705792","https://openalex.org/W2107589767","https://openalex.org/W2048809271","https://openalex.org/W2368322189","https://openalex.org/W4399236229","https://openalex.org/W4312083778","https://openalex.org/W4238022631","https://openalex.org/W4245007513","https://openalex.org/W3047586324"],"abstract_inverted_index":{"A":[0],"first-principles-informed":[1],"multiscale":[2],"modeling":[3],"approach":[4],"is":[5,50,66],"reported":[6,173],"for":[7,155],"oxide":[8,115,156],"formation":[9,157],"during":[10],"corrosion":[11,20,81],"of":[12,30,90,102,109,124],"zirconium.":[13],"The":[14,83,169],"present":[15],"simulations":[16,84,134,172],"reproduce":[17,86],"the":[18,45,87,91,106,114,164],"columnar":[19],"film":[21],"microstructure":[22],"and":[23,58,74,158,186,196],"grain":[24,56,59,187,194],"size":[25],"distribution":[26],"seen":[27],"in":[28,163],"micrographs":[29],"oxidized":[31],"Zr":[32],"surfaces.":[33],"This":[34,63],"structural":[35],"feature":[36],"emerges":[37],"from":[38],"a":[39,69,75,136,141],"hexagonal":[40],"ZrO":[41,64,126],"layer":[42,65],"adjacent":[43],"to":[44,78,95,145,149],"\u03b1-Zr/ZrO":[46],"2-x":[47],"interface,":[48,93],"which":[49],"dynamically":[51],"stabilized":[52],"by":[53],"continuous":[54],"heterogeneous":[55,193],"nucleation":[57],"boundary":[60,188],"mass":[61,189],"diffusion.":[62],"identified":[67],"as":[68,161],"significant":[70],"oxygen":[71],"diffusion":[72],"barrier":[73],"potential":[76,138],"contributor":[77],"sub-parabolic":[79],"pretransition":[80],"kinetics.":[82],"also":[85],"undulatory":[88],"nature":[89],"metal/oxide":[92],"leading":[94],"regions":[96],"with":[97,131],"tensile":[98],"stress":[99,112],"components":[100],"capable":[101],"nucleating":[103],"cracks,":[104],"despite":[105],"overall":[107],"state":[108],"compressive":[110],"hydrostatic":[111],"within":[113],"film.":[116],"First":[117],"principles":[118],"density":[119],"functional":[120],"theory":[121],"(DFT)":[122],"computations":[123],"fundamental":[125],"x":[127],"properties":[128],"were":[129],"combined":[130],"molecular":[132],"dynamics":[133],"using":[135],"machine-learned":[137],"based":[139],"on":[140],"DFT":[142],"training":[143],"set":[144],"provide":[146],"extensive":[147],"input":[148],"an":[150],"advanced":[151],"phase":[152,170,199],"field":[153,171],"model":[154],"its":[159],"microstructure,":[160],"implemented":[162],"new":[165],"MedeA":[166],"PhaseField":[167],"module.":[168],"herein":[174],"incorporated":[175],"computed":[176],"stoichiometry-dependent":[177],"thermochemical":[178],"data,":[179],"anisotropic":[180],"elastic":[181],"properties,":[182],"interface":[183],"energies,":[184],"bulk":[185],"transport":[190],"processes,":[191],"multiphase":[192],"nucleation,":[195],"strain":[197],"energy-dependent":[198],"stabilities.":[200]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-02-12T00:00:00"}