{"id":"https://openalex.org/W7214643486","doi":"https://doi.org/10.48550/arxiv.2609.31367","title":"A quantitative phase-field model for grain boundary trapping and diffusion of hydrogen","display_name":"A quantitative phase-field model for grain boundary trapping and diffusion of hydrogen","publication_year":2026,"publication_date":"2026-09-25","ids":{"openalex":"https://openalex.org/W7214643486","doi":"https://doi.org/10.48550/arxiv.2609.31367"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.31367","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.31367","pdf_url":"https://arxiv.org/pdf/2609.31367","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.31367","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008603597","display_name":"Vincent Feyen","orcid":"https://orcid.org/0000-0002-6079-4477","observed_orcids":["https://orcid.org/0000-0002-6079-4477"]},"institutions":[{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Feyen, Vincent","raw_affiliation_strings":["Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium","institution_ids":["https://openalex.org/I99464096"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011296947","display_name":"M. Diehl","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Diehl, Martin","raw_affiliation_strings":["Department of Computer Science , Faculty of Engineering Science , KU Leuven , Celestijnenlaan 200A , bus 2402 , Leuven , 3001 , Belgium","Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science , Faculty of Engineering Science , KU Leuven , Celestijnenlaan 200A , bus 2402 , Leuven , 3001 , Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium","institution_ids":["https://openalex.org/I99464096"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028258615","display_name":"Nele Moelans B","orcid":"https://orcid.org/0000-0003-3361-2954","observed_orcids":["https://orcid.org/0000-0003-3361-2954"]},"institutions":[{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Moelans, Nele","raw_affiliation_strings":["Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Engineering , Faculty of Engineering , KU Leuven , Kasteelpark Arenberg 44 , bus 2450 , Leuven , 3001 , Belgium","institution_ids":["https://openalex.org/I99464096"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I99464096"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10736","display_name":"Hydrogen embrittlement and corrosion behaviors in metals","score":0.7207000255584717,"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/T10736","display_name":"Hydrogen embrittlement and corrosion behaviors in metals","score":0.7207000255584717,"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/T10811","display_name":"Hydrogen Storage and Materials","score":0.19290000200271606,"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":0.03310000151395798,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrogen-trapping","display_name":"hydrogen trapping","score":0.6759999990463257},{"id":"https://openalex.org/keywords/grain-boundaries","display_name":"grain boundaries","score":0.9300000071525574},{"id":"https://openalex.org/keywords/hydrogen-diffusion","display_name":"hydrogen diffusion","score":0.9279999732971191},{"id":"https://openalex.org/keywords/phase-field-model","display_name":"phase-field model","score":0.7490000128746033},{"id":"https://openalex.org/keywords/anisotropic-diffusion","display_name":"anisotropic diffusion","score":0.7730000019073486},{"id":"https://openalex.org/keywords/temperature-programmed-desorption","display_name":"temperature-programmed desorption","score":0.8519999980926514},{"id":"https://openalex.org/keywords/kissinger-method","display_name":"Kissinger method","score":0.8309999704360962},{"id":"https://openalex.org/keywords/effective-diffusion-coefficient","display_name":"effective diffusion coefficient","score":0.9120000004768372},{"id":"https://openalex.org/keywords/grain-size-effects","display_name":"grain size effects","score":0.8450000286102295},{"id":"https://openalex.org/keywords/polycrystalline-metals","display_name":"polycrystalline metals","score":0.8450000286102295},{"id":"https://openalex.org/keywords/grain-boundary-mobility","display_name":"grain boundary mobility","score":0.6290000081062317}],"concepts":[{"id":"https://openalex.org/C47908070","wikidata":"https://www.wikidata.org/wiki/Q900515","display_name":"Grain boundary","level":3,"score":0.8902999758720398},{"id":"https://openalex.org/C183808158","wikidata":"https://www.wikidata.org/wiki/Q5593506","display_name":"Grain boundary diffusion coefficient","level":4,"score":0.8377000093460083},{"id":"https://openalex.org/C70816921","wikidata":"https://www.wikidata.org/wiki/Q258852","display_name":"Effective diffusion coefficient","level":3,"score":0.7253999710083008},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7031999826431274},{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.6848000288009644},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.5935999751091003},{"id":"https://openalex.org/C137637335","wikidata":"https://www.wikidata.org/wiki/Q899604","display_name":"Crystallite","level":2,"score":0.5073000192642212},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4799000024795532},{"id":"https://openalex.org/C84838300","wikidata":"https://www.wikidata.org/wiki/Q264845","display_name":"Grain boundary strengthening","level":4,"score":0.43470001220703125},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.39010000228881836},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.38109999895095825},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.367900013923645},{"id":"https://openalex.org/C192191005","wikidata":"https://www.wikidata.org/wiki/Q466491","display_name":"Grain size","level":2,"score":0.3402000069618225},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.335099995136261},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.3174000084400177},{"id":"https://openalex.org/C2781059571","wikidata":"https://www.wikidata.org/wiki/Q3706001","display_name":"Thermal desorption","level":4,"score":0.3116999864578247},{"id":"https://openalex.org/C199631012","wikidata":"https://www.wikidata.org/wiki/Q205034","display_name":"Perpendicular","level":2,"score":0.2976999878883362},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.29339998960494995},{"id":"https://openalex.org/C15696416","wikidata":"https://www.wikidata.org/wiki/Q3027666","display_name":"Surface diffusion","level":3,"score":0.28360000252723694},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.27309998869895935},{"id":"https://openalex.org/C50670333","wikidata":"https://www.wikidata.org/wiki/Q907651","display_name":"Permeation","level":3,"score":0.2687000036239624},{"id":"https://openalex.org/C164602753","wikidata":"https://www.wikidata.org/wiki/Q567544","display_name":"Anomalous diffusion","level":3,"score":0.260699987411499},{"id":"https://openalex.org/C162711632","wikidata":"https://www.wikidata.org/wiki/Q905514","display_name":"Desorption","level":3,"score":0.26010000705718994},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25429999828338623},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.2524000108242035}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.31367","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.31367","pdf_url":"https://arxiv.org/pdf/2609.31367","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.31367","doi":"https://doi.org/10.48550/arxiv.2609.31367","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.31367","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.31367","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.31367","pdf_url":"https://arxiv.org/pdf/2609.31367","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7658286381","display_name":"Multiscale Characterisation and Simulation for Hydrogen Embrittlement Assessment: Development of an Open Knowledge Platform to Foster Capability Integration","funder_award_id":"101135374","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320319128","display_name":"Vlaams Supercomputer Centrum","ror":"https://ror.org/05sqppn31"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321730","display_name":"Fonds Wetenschappelijk Onderzoek","ror":"https://ror.org/03qtxy027"},{"id":"https://openalex.org/F4320327336","display_name":"Vlaamse regering","ror":null},{"id":"https://openalex.org/F4320334322","display_name":"HORIZON EUROPE Framework Programme","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214643486.pdf","grobid_xml":"https://content.openalex.org/works/W7214643486.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W220690807","https://openalex.org/W1630329883","https://openalex.org/W1974910191","https://openalex.org/W1981193400","https://openalex.org/W2001176165","https://openalex.org/W2002210549","https://openalex.org/W2016644917","https://openalex.org/W2025325665","https://openalex.org/W2036945342","https://openalex.org/W2192018552","https://openalex.org/W2267451905","https://openalex.org/W2327975022","https://openalex.org/W2552271215","https://openalex.org/W2593102307","https://openalex.org/W2626056504","https://openalex.org/W2762047998","https://openalex.org/W2890258988","https://openalex.org/W2994405763","https://openalex.org/W3010714332","https://openalex.org/W3018524912","https://openalex.org/W3162068899","https://openalex.org/W3205475186","https://openalex.org/W3215819557","https://openalex.org/W4231888390","https://openalex.org/W4252716752","https://openalex.org/W4297321217","https://openalex.org/W4308077897","https://openalex.org/W4319783093","https://openalex.org/W4380894079","https://openalex.org/W4386133414","https://openalex.org/W4386143170","https://openalex.org/W4389042516","https://openalex.org/W4392132880","https://openalex.org/W4394716728","https://openalex.org/W4396778990","https://openalex.org/W4401224112","https://openalex.org/W4403637752","https://openalex.org/W4404311177","https://openalex.org/W4409762849"],"related_works":["https://openalex.org/W3162068899","https://openalex.org/W4389042516","https://openalex.org/W2066536459","https://openalex.org/W2027667129","https://openalex.org/W2003496726","https://openalex.org/W2482815364","https://openalex.org/W4403637752","https://openalex.org/W2756183878","https://openalex.org/W2551476076","https://openalex.org/W3093760485"],"abstract_inverted_index":{"Grain":[0],"boundaries":[1],"influence":[2],"hydrogen":[3,51],"transport":[4,112],"in":[5],"polycrystalline":[6],"metals":[7],"by":[8],"acting":[9],"as":[10,31],"both":[11],"trapping":[12,127,142],"sites":[13],"and":[14,25,38,56,74,80,131,146],"interconnected":[15],"diffusion":[16,78,99,116],"pathways.":[17],"Conventional":[18],"interpretations":[19],"of":[20,69,141],"thermal":[21],"desorption":[22],"spectroscopy":[23],"(TDS)":[24],"permeation":[26],"experiments":[27],"often":[28],"treat":[29],"traps":[30],"isolated":[32],"defects,":[33],"neglecting":[34],"grain":[35,53,57,65,83,97,110,125,132],"boundary":[36,54,66,98,111,133],"connectivity":[37],"potentially":[39],"misinterpreting":[40],"experimental":[41],"data.":[42],"Here,":[43],"we":[44],"develop":[45],"a":[46],"quantitative":[47,88],"phase-field":[48],"model":[49,94],"for":[50,76],"diffusion,":[52,145],"trapping,":[55],"boundary-assisted":[58],"transport.":[59,148],"The":[60,93],"formulation":[61],"preserves":[62],"the":[63,70,138],"physical":[64],"volume":[67],"independently":[68],"numerical":[71],"interface":[72,91],"thickness":[73],"accounts":[75],"anisotropic":[77],"parallel":[79],"perpendicular":[81],"to":[82,121],"boundaries.":[84],"Benchmark":[85],"simulations":[86],"verify":[87],"behavior":[89],"under":[90],"upscaling.":[92],"shows":[95],"that":[96],"can":[100],"significantly":[101],"shift":[102],"TDS":[103],"peaks,":[104],"making":[105],"Kissinger-type":[106],"analyses":[107],"unreliable":[108],"when":[109],"is":[113],"significant.":[114],"Effective":[115],"coefficients":[117],"are":[118],"also":[119],"shown":[120],"depend":[122],"strongly":[123],"on":[124],"size,":[126],"free":[128],"energy,":[129],"temperature,":[130],"mobility.":[134],"These":[135],"results":[136],"highlight":[137],"coupled":[139],"role":[140],"thermodynamics,":[143],"bulk":[144],"grain-boundary":[147]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-29T00:00:00"}