{"id":"https://openalex.org/W7166861663","doi":"https://doi.org/10.24435/materialscloud:kz-y3","title":"Tracking the lithiation state of LixSi from machine-learned XPS binding energies","display_name":"Tracking the lithiation state of LixSi from machine-learned XPS binding energies","publication_year":2026,"publication_date":"2026-07-01","ids":{"openalex":"https://openalex.org/W7166861663","doi":"https://doi.org/10.24435/materialscloud:kz-y3"},"language":"en","primary_location":{"id":"doi:10.24435/materialscloud:kz-y3","doi":"https://doi.org/10.24435/materialscloud:kz-y3","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:kz-y3","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","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":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"volume":null,"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.24435/materialscloud:kz-y3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011131528","display_name":"Michael A. Hernandez Bertran","orcid":"https://orcid.org/0009-0008-3821-9469","observed_orcids":["https://orcid.org/0009-0008-3821-9469"]},"institutions":[{"id":"https://openalex.org/I122346577","display_name":"University of Modena and Reggio Emilia","ror":"https://ror.org/02d4c4y02","country_code":"IT","type":"education","lineage":["https://openalex.org/I122346577"]},{"id":"https://openalex.org/I4210087815","display_name":"Istituto Nanoscienze","ror":"https://ror.org/0042e5975","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Hernandez Bertran, Michael Alejandro","raw_affiliation_strings":["University of Modena and Reggio Emilia","Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy"],"raw_orcid":"https://orcid.org/0009-0008-3821-9469","affiliations":[{"raw_affiliation_string":"University of Modena and Reggio Emilia","institution_ids":["https://openalex.org/I122346577"]},{"raw_affiliation_string":"Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy","institution_ids":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070688184","display_name":"Davide Tisi","orcid":"https://orcid.org/0000-0001-7229-6101","observed_orcids":["https://orcid.org/0000-0001-7229-6101"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Tisi, Davide","raw_affiliation_strings":["\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne"],"raw_orcid":"https://orcid.org/0000-0001-7229-6101","affiliations":[{"raw_affiliation_string":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031150435","display_name":"Federico Grasselli","orcid":"https://orcid.org/0000-0003-4284-0094","observed_orcids":["https://orcid.org/0000-0003-4284-0094"]},"institutions":[{"id":"https://openalex.org/I122346577","display_name":"University of Modena and Reggio Emilia","ror":"https://ror.org/02d4c4y02","country_code":"IT","type":"education","lineage":["https://openalex.org/I122346577"]},{"id":"https://openalex.org/I4210087815","display_name":"Istituto Nanoscienze","ror":"https://ror.org/0042e5975","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Grasselli, Federico","raw_affiliation_strings":["University of Modena and Reggio Emilia","Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy"],"raw_orcid":"https://orcid.org/0000-0003-4284-0094","affiliations":[{"raw_affiliation_string":"University of Modena and Reggio Emilia","institution_ids":["https://openalex.org/I122346577"]},{"raw_affiliation_string":"Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy","institution_ids":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021241296","display_name":"Michele Ceriotti","orcid":"https://orcid.org/0000-0003-2571-2832","observed_orcids":["https://orcid.org/0000-0003-2571-2832"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Ceriotti, Michele","raw_affiliation_strings":["\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne"],"raw_orcid":"https://orcid.org/0000-0003-2571-2832","affiliations":[{"raw_affiliation_string":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079805988","display_name":"Elisa Molinari","orcid":"https://orcid.org/0000-0002-0692-6096","observed_orcids":["https://orcid.org/0000-0002-0692-6096"]},"institutions":[{"id":"https://openalex.org/I122346577","display_name":"University of Modena and Reggio Emilia","ror":"https://ror.org/02d4c4y02","country_code":"IT","type":"education","lineage":["https://openalex.org/I122346577"]},{"id":"https://openalex.org/I4210087815","display_name":"Istituto Nanoscienze","ror":"https://ror.org/0042e5975","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Molinari, Elisa","raw_affiliation_strings":["University of Modena and Reggio Emilia","Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy"],"raw_orcid":"https://orcid.org/0000-0002-0692-6096","affiliations":[{"raw_affiliation_string":"University of Modena and Reggio Emilia","institution_ids":["https://openalex.org/I122346577"]},{"raw_affiliation_string":"Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy","institution_ids":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065905910","display_name":"Deborah Prezzi","orcid":"https://orcid.org/0000-0002-7294-7450","observed_orcids":["https://orcid.org/0000-0002-7294-7450"]},"institutions":[{"id":"https://openalex.org/I4210087815","display_name":"Istituto Nanoscienze","ror":"https://ror.org/0042e5975","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155236","display_name":"National Research Council","ror":"https://ror.org/04zaypm56","country_code":"IT","type":"nonprofit","lineage":["https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Prezzi, Deborah","raw_affiliation_strings":["Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy"],"raw_orcid":"https://orcid.org/0000-0002-7294-7450","affiliations":[{"raw_affiliation_string":"Nanoscience Institute, National Research Council (CNR-NANO), 41125 Modena, Italy","institution_ids":["https://openalex.org/I4210087815","https://openalex.org/I4210155236"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.47780001163482666,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.47780001163482666,"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/T10018","display_name":"Advancements in Battery Materials","score":0.47440001368522644,"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.013399999588727951,"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/lithium-silicide","display_name":"lithium silicide","score":0.6779999732971191},{"id":"https://openalex.org/keywords/silicon-anodes","display_name":"silicon anodes","score":0.8479999899864197},{"id":"https://openalex.org/keywords/lithium-ion-batteries","display_name":"lithium-ion batteries","score":0.949999988079071},{"id":"https://openalex.org/keywords/xps-binding-energies","display_name":"XPS binding energies","score":0.7210000157356262},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.7239999771118164},{"id":"https://openalex.org/keywords/grand-canonical-monte-carlo-simulation","display_name":"grand canonical Monte Carlo simulation","score":0.8069999814033508},{"id":"https://openalex.org/keywords/si-2p-core-level-spectra","display_name":"Si 2p core-level spectra","score":0.6840000152587891},{"id":"https://openalex.org/keywords/atomistic-simulation","display_name":"atomistic simulation","score":0.5090000033378601}],"concepts":[{"id":"https://openalex.org/C175708663","wikidata":"https://www.wikidata.org/wiki/Q899559","display_name":"X-ray photoelectron spectroscopy","level":2,"score":0.6854000091552734},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5437999963760376},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.49160000681877136},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4754999876022339},{"id":"https://openalex.org/C2775936607","wikidata":"https://www.wikidata.org/wiki/Q466845","display_name":"Tracking (education)","level":2,"score":0.47380000352859497},{"id":"https://openalex.org/C144082473","wikidata":"https://www.wikidata.org/wiki/Q213185","display_name":"Stoichiometry","level":2,"score":0.4731000065803528},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4706000089645386},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4406000077724457},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.40549999475479126},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.4049000144004822},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37290000915527344},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.36719998717308044},{"id":"https://openalex.org/C89395315","wikidata":"https://www.wikidata.org/wiki/Q181232","display_name":"Anode","level":3,"score":0.36570000648498535},{"id":"https://openalex.org/C555008776","wikidata":"https://www.wikidata.org/wiki/Q267298","display_name":"Battery (electricity)","level":3,"score":0.3635999858379364},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3594000041484833},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.3555000126361847},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.3352999985218048},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.31949999928474426},{"id":"https://openalex.org/C107814960","wikidata":"https://www.wikidata.org/wiki/Q611957","display_name":"Solid-state","level":2,"score":0.3082999885082245},{"id":"https://openalex.org/C2778517922","wikidata":"https://www.wikidata.org/wiki/Q7140482","display_name":"Particle (ecology)","level":2,"score":0.2957000136375427},{"id":"https://openalex.org/C102404424","wikidata":"https://www.wikidata.org/wiki/Q5090497","display_name":"Chemical state","level":3,"score":0.28459998965263367},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2793000042438507},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2718999981880188},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.266400009393692},{"id":"https://openalex.org/C2778591166","wikidata":"https://www.wikidata.org/wiki/Q484152","display_name":"Oxidation state","level":3,"score":0.26420000195503235},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.25529998540878296}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.24435/materialscloud:kz-y3","doi":"https://doi.org/10.24435/materialscloud:kz-y3","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:kz-y3","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","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":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.24435/materialscloud:kz-y3","doi":"https://doi.org/10.24435/materialscloud:kz-y3","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:kz-y3","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","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":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3482134774","display_name":null,"funder_award_id":"205602","funder_id":"https://openalex.org/F4320335367","funder_display_name":"National Center of Competence in Research Materials\u2019 Revolution: Computational Design and Discovery of Novel Materials"},{"id":"https://openalex.org/G4005516384","display_name":null,"funder_award_id":"20228879FT","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4313764830","display_name":"BATTERY 2030+ large-scale research initiative: At the heart of a connected green society","funder_award_id":"957213","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4626463381","display_name":"Battery Interface Genome - Materials Acceleration Platform","funder_award_id":"957189","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5032531270","display_name":"Pushing All Solid-State Batteries to Their Full Potential -  Interface Engineering Guided by Advanced Diagnostics for High Performance Scalable Batteries","funder_award_id":"202296","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G5446602718","display_name":"MAterials design at the eXascale","funder_award_id":"101093374","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320335367","display_name":"National Center of Competence in Research Materials\u2019 Revolution: Computational Design and Discovery of Novel Materials","ror":"https://ror.org/00vvxbe27"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"X-ray":[0],"Photoelectron":[1],"Spectroscopy":[2],"(XPS)":[3],"is":[4,22],"a":[5,19,42,70,99,104],"powerful":[6],"technique":[7],"to":[8,65,82,158],"probe":[9],"chemical":[10],"states":[11,109],"and":[12,34,59,110,154,163,171],"interfacial":[13],"processes":[14],"in":[15,45,126],"battery":[16],"materials,":[17],"but":[18],"quantitative":[20],"interpretation":[21],"often":[23],"hindered":[24],"by":[25,98],"the":[26,52,121,130,137,146,152,160,164],"complex,":[27],"heterogeneous":[28],"microstructures":[29],"that":[30,62,73,119],"form":[31],"during":[32,140],"operation":[33],"dominate":[35],"electrochemical":[36],"cycling.":[37],"Silicon":[38],"based":[39],"anodes":[40],"represent":[41],"paradigmatic":[43],"example":[44],"Li":[46],"batteries,":[47],"as":[48],"(de)lithiation":[49],"proceeds":[50],"through":[51],"formation":[53],"of":[54,78,107],"strongly":[55],"disordered":[56],"LixSi":[57],"phases":[58],"crystal-amorphous":[60],"transformations":[61],"are":[63],"hard":[64],"characterize.":[66],"Here,":[67],"we":[68],"introduce":[69],"computational":[71],"framework":[72],"combines":[74],"machine-learning":[75],"(ML)":[76],"prediction":[77],"core-level":[79],"binding":[80],"energies":[81],"large-scale":[83],"atomistic":[84,165],"simulations":[85],"-":[86,102],"Grand":[87],"Canonical":[88],"Monte":[89],"Carlo":[90],"(GCMC)":[91],"complemented":[92],"with":[93,136],"molecular":[94],"dynamics":[95],"(MD),":[96],"driven":[97],"ML":[100,161],"potential":[101],"for":[103],"systematic":[105],"sampling":[106],"lithiation":[108],"local":[111],"atomic":[112],"environments.":[113],"This":[114,143],"approach":[115],"yields":[116],"stoichiometry":[117],"maps":[118],"capture":[120],"main":[122],"spectroscopic":[123],"trends":[124],"observed":[125],"XPS":[127],"measurements,":[128],"including":[129,151],"distinctive":[131],"Si":[132],"2p":[133],"signatures":[134],"associated":[135],"crystal-to-amorphous":[138],"disordering":[139],"early":[141],"delithiation.":[142],"repository":[144],"contains":[145],"datasets":[147,156],"supporting":[148],"this":[149],"work,":[150],"training":[153],"validation":[155],"used":[157],"develop":[159],"model":[162],"structures":[166],"generated":[167],"using":[168],"melt\u2013quench\u2013annealing":[169],"(MQA)":[170],"GCMC":[172],"simulations.":[173]},"counts_by_year":[],"updated_date":"2026-08-29T07:29:34.045763","created_date":"2026-07-02T00:00:00"}
