{"id":"https://openalex.org/W7223025488","doi":"https://doi.org/10.26434/chemrxiv.15010704/v1","title":"Complementary Roles of Iodide-Mediated Pathways and Anion Dynamics in Lithium-Ion Transport in Li 3 PS 4 -LiI Glasses","display_name":"Complementary Roles of Iodide-Mediated Pathways and Anion Dynamics in Lithium-Ion Transport in Li 3 PS 4 -LiI Glasses","publication_year":2026,"publication_date":"2026-10-20","ids":{"openalex":"https://openalex.org/W7223025488","doi":"https://doi.org/10.26434/chemrxiv.15010704/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15010704/v1","doi":"https://doi.org/10.26434/chemrxiv.15010704/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010704/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15010704/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010668441","display_name":"Minami Sakuma","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Minami Sakuma","raw_affiliation_strings":["Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124802513","display_name":"Shoma Kawano","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shoma Kawano","raw_affiliation_strings":["Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5158463967","display_name":"Kazuki Fukuda","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazuki Fukuda","raw_affiliation_strings":["Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522","institution_ids":["https://openalex.org/I159385669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034582668","display_name":"Aoto Matsuo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210087728","display_name":"Idemitsu Kosan (Japan)","ror":"https://ror.org/002v59719","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210087728"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Aoto Matsuo","raw_affiliation_strings":["Lithium Battery Material Department Advanced Materials Company Idemitsu Kosan Co., Ltd., 1280 Kami-izumi, Sodegaura, Chiba, Japan, 299-0293"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lithium Battery Material Department Advanced Materials Company Idemitsu Kosan Co., Ltd., 1280 Kami-izumi, Sodegaura, Chiba, Japan, 299-0293","institution_ids":["https://openalex.org/I4210087728"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061420657","display_name":"Futoshi Utsuno","orcid":"https://orcid.org/0000-0002-5944-0364","observed_orcids":["https://orcid.org/0000-0002-5944-0364"]},"institutions":[{"id":"https://openalex.org/I4210087728","display_name":"Idemitsu Kosan (Japan)","ror":"https://ror.org/002v59719","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210087728"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Futoshi Utsuno","raw_affiliation_strings":["Lithium Battery Material Department Advanced Materials Company Idemitsu Kosan Co., Ltd., 1280 Kami-izumi, Sodegaura, Chiba, Japan, 299-0293"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lithium Battery Material Department Advanced Materials Company Idemitsu Kosan Co., Ltd., 1280 Kami-izumi, Sodegaura, Chiba, Japan, 299-0293","institution_ids":["https://openalex.org/I4210087728"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048566624","display_name":"Koji Ohara","orcid":"https://orcid.org/0000-0002-3134-512X","observed_orcids":["https://orcid.org/0000-0002-3134-512X"]},"institutions":[{"id":"https://openalex.org/I169016828","display_name":"Shimane University","ror":"https://ror.org/01jaaym28","country_code":"JP","type":"education","lineage":["https://openalex.org/I169016828"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koji Ohara","raw_affiliation_strings":["Faculty of Materials for Energy, Shimane University, 1060, Nishikawatsu-cho, Matsue, Shimane, Japan, 690-8504"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Materials for Energy, Shimane University, 1060, Nishikawatsu-cho, Matsue, Shimane, Japan, 690-8504","institution_ids":["https://openalex.org/I169016828"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045025067","display_name":"Takahiro Ohkubo","orcid":"https://orcid.org/0000-0001-8187-1470","observed_orcids":["https://orcid.org/0000-0001-8187-1470"]},"institutions":[{"id":"https://openalex.org/I159385669","display_name":"Chiba University","ror":"https://ror.org/01hjzeq58","country_code":"JP","type":"education","lineage":["https://openalex.org/I159385669"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Takahiro Ohkubo","raw_affiliation_strings":["Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522"],"raw_orcid":"https://orcid.org/0000-0001-8187-1470","affiliations":[{"raw_affiliation_string":"Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, Japan, 263-8522","institution_ids":["https://openalex.org/I159385669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T10281","display_name":"Advanced Battery Materials and Technologies","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10281","display_name":"Advanced Battery Materials and Technologies","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10544","display_name":"Glass properties and applications","score":0.004399999976158142,"subfield":{"id":"https://openalex.org/subfields/2503","display_name":"Ceramics and Composites"},"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/T10018","display_name":"Advancements in Battery Materials","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic 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/lithium-ion-transport","display_name":"lithium ion transport","score":0.75},{"id":"https://openalex.org/keywords/anion-dynamics","display_name":"anion dynamics","score":0.9750000238418579},{"id":"https://openalex.org/keywords/local-structure","display_name":"local structure","score":0.41200000047683716},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.671999990940094},{"id":"https://openalex.org/keywords/ab-initio-molecular-dynamics","display_name":"ab initio molecular dynamics","score":0.8849999904632568},{"id":"https://openalex.org/keywords/voronoi-partition","display_name":"Voronoi partitioning","score":0.9160000085830688},{"id":"https://openalex.org/keywords/lithium-diffusivity","display_name":"lithium diffusivity","score":0.6759999990463257}],"concepts":[{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6740999817848206},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6057999730110168},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5877000093460083},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5436000227928162},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4528999924659729},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.43549999594688416},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4187999963760376},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.3901999890804291},{"id":"https://openalex.org/C172100665","wikidata":"https://www.wikidata.org/wiki/Q7465774","display_name":"Thermal conduction","level":2,"score":0.38679999113082886},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.34369999170303345},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.336899995803833},{"id":"https://openalex.org/C2986090443","wikidata":"https://www.wikidata.org/wiki/Q77870413","display_name":"Local structure","level":2,"score":0.328000009059906},{"id":"https://openalex.org/C175634916","wikidata":"https://www.wikidata.org/wiki/Q17075777","display_name":"Potential of mean force","level":3,"score":0.3278000056743622},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.32019999623298645},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.31949999928474426},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.3066999912261963},{"id":"https://openalex.org/C37668627","wikidata":"https://www.wikidata.org/wiki/Q3381809","display_name":"Thermal diffusivity","level":2,"score":0.29840001463890076},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28540000319480896},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.2831999957561493},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.2703999876976013},{"id":"https://openalex.org/C2992358367","wikidata":"https://www.wikidata.org/wiki/Q2995427","display_name":"Rotational dynamics","level":3,"score":0.26809999346733093},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.26100000739097595},{"id":"https://openalex.org/C24881265","wikidata":"https://www.wikidata.org/wiki/Q757267","display_name":"Voronoi diagram","level":2,"score":0.2599000036716461},{"id":"https://openalex.org/C2776545253","wikidata":"https://www.wikidata.org/wiki/Q5464292","display_name":"Folding (DSP implementation)","level":2,"score":0.25459998846054077},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.25189998745918274},{"id":"https://openalex.org/C99975950","wikidata":"https://www.wikidata.org/wiki/Q911011","display_name":"Ion transporter","level":3,"score":0.2517000138759613}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15010704/v1","doi":"https://doi.org/10.26434/chemrxiv.15010704/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010704/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15010704/v1","doi":"https://doi.org/10.26434/chemrxiv.15010704/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010704/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7131815748","https://openalex.org/W4322771678","https://openalex.org/W4234931638","https://openalex.org/W4235549127","https://openalex.org/W2029053274","https://openalex.org/W4405592863","https://openalex.org/W4403376617","https://openalex.org/W4361297568","https://openalex.org/W2045873665","https://openalex.org/W1995996365"],"abstract_inverted_index":{"LiI":[0,24,73,178,199,245],"addition":[1,200],"enhances":[2],"lithium-ion":[3],"transport":[4,248],"in":[5,28,34,132,268],"sulfide":[6,270],"glasses,":[7],"yet":[8],"the":[9,96,127,203,252,258],"microscopic":[10],"mechanisms":[11],"linking":[12],"halide":[13],"incorporation":[14],"to":[15],"faster":[16],"conduction":[17],"remain":[18,99],"unclear.":[19],"Here,":[20],"we":[21,136],"investigate":[22],"how":[23,244],"promotes":[25],"Li+":[26,108,153,239],"migration":[27,37,120,197,263],"(100\u2212x)Li3PS4\u2013xLiI":[29],"glasses":[30],"by":[31,118],"resolving":[32],"changes":[33],"local":[35,122,158,221,262],"structure,":[36],"energetics,":[38],"and":[39,54,90,101,223,256,265],"anion":[40,235,266],"dynamics.":[41],"A":[42],"machinelearning":[43],"potential":[44,80],"trained":[45],"on":[46],"newly":[47],"generated":[48],"ab":[49],"initio":[50],"molecular":[51],"dynamics":[52,225,267],"data":[53],"an":[55,138],"existing":[56],"sulfide-electrolyte":[57],"dataset":[58],"enables":[59],"10":[60],"ns":[61],"simulations":[62],"of":[63,76,129,177,226,261],"approximately":[64],"5000atom":[65],"glass":[66,254,271],"models":[67],"at":[68],"300":[69],"K":[70],"over":[71],"a":[72,133],"content":[74],"range":[75],"0\u201350":[77],"mol%.":[78],"The":[79,155],"is":[81],"validated":[82],"against":[83],"density":[84],"functional":[85],"theory":[86],"calculations,":[87],"experimental":[88],"densities,":[89],"X-ray":[91],"total":[92],"scattering":[93],"profiles.":[94],"Although":[95],"PS4":[97,227],"3\u2013units":[98,228],"intact":[100],"their":[102],"time-averaged":[103],"inter-unit":[104],"correlations":[105],"change":[106],"little,":[107],"diffusivity":[109],"more":[110],"than":[111,188],"doubles":[112],"across":[113],"this":[114,230],"composition":[115],"range,":[116],"accompanied":[117],"increased":[119],"beyond":[121,213],"cage-like":[123],"regions.":[124],"To":[125],"characterize":[126],"energetics":[128],"these":[130],"pathways":[131,214,264],"disordered":[134],"environment,":[135],"introduce":[137],"analysis":[139,172],"that":[140,215,234],"combines":[141],"Voronoi":[142],"partitioning":[143],"into":[144],"P-and":[145],"I\u2013-centered":[146,182,218],"domains":[147,183],"with":[148],"atomic":[149],"potentialenergy":[150],"fluctuations":[151],"along":[152],"trajectories.":[154],"resulting":[156],"statistical":[157],"energy-barrier":[159],"indicators":[160,187,205],"allow":[161],"comparisons":[162],"between":[163,191],"domain":[164],"transitions":[165,190],"without":[166],"assigning":[167],"absolute":[168],"activation":[169],"energies.":[170],"This":[171],"reveals":[173],"two":[174],"complementary":[175],"effects":[176],"addition.":[179],"Transitions":[180],"involving":[181],"exhibit":[184],"lower":[185],"barrier":[186,204],"direct":[189,207],"P-centered":[192],"domains,":[193],"identifying":[194],"favorable":[195],"I\u2013-mediated":[196],"pathways.":[198],"also":[201],"lowers":[202],"for":[206],"P-to-P":[208],"transitions,":[209],"extending":[210],"its":[211],"influence":[212],"pass":[216],"through":[217],"domains.":[219],"Enhanced":[220],"translational":[222],"rotational":[224],"accompany":[229],"broader":[231],"reduction,":[232],"suggesting":[233],"motion":[236],"helps":[237],"facilitate":[238],"migration.":[240],"These":[241],"findings":[242],"explain":[243],"can":[246],"enhance":[247],"while":[249],"largely":[250],"preserving":[251],"average":[253],"structure":[255],"highlight":[257],"combined":[259],"roles":[260],"designing":[269],"electrolytes.":[272]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-10-21T00:00:00"}