{"id":"https://openalex.org/W7220712503","doi":"https://doi.org/10.26434/chemrxiv.15009985/v1","title":"Computational assessment, against criteria specified in advance, of a Na+/Ag+ ion-exchange route to Ag2MgSiO4, a predicted wurtzite-derived silver silicate","display_name":"Computational assessment, against criteria specified in advance, of a Na+/Ag+ ion-exchange route to Ag2MgSiO4, a predicted wurtzite-derived silver silicate","publication_year":2026,"publication_date":"2026-10-06","ids":{"openalex":"https://openalex.org/W7220712503","doi":"https://doi.org/10.26434/chemrxiv.15009985/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009985/v1","doi":"https://doi.org/10.26434/chemrxiv.15009985/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009985/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009985/v1","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://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009985/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5156422010","display_name":"Chulmin Pyo","orcid":"https://orcid.org/0009-0003-1439-0740","observed_orcids":["https://orcid.org/0009-0003-1439-0740"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Chulmin Pyo","raw_affiliation_strings":["AI3"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AI3","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5156422010"],"corresponding_institution_ids":[],"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/T11948","display_name":"Machine Learning in Materials Science","score":0.8202999830245972,"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":0.8202999830245972,"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/T10939","display_name":"Crystal Structures and Properties","score":0.14489999413490295,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.008100000210106373,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/silver-silicate","display_name":"silver silicate","score":0.8840000033378601},{"id":"https://openalex.org/keywords/optical-band-gap","display_name":"optical band gap","score":0.7490000128746033},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.8360000252723694}],"concepts":[{"id":"https://openalex.org/C89464430","wikidata":"https://www.wikidata.org/wiki/Q849516","display_name":"Metastability","level":2,"score":0.607699990272522},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5374000072479248},{"id":"https://openalex.org/C117760992","wikidata":"https://www.wikidata.org/wiki/Q389137","display_name":"Ion exchange","level":3,"score":0.49320000410079956},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4172999858856201},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.39329999685287476},{"id":"https://openalex.org/C2778517922","wikidata":"https://www.wikidata.org/wiki/Q7140482","display_name":"Particle (ecology)","level":2,"score":0.36230000853538513},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.3598000109195709},{"id":"https://openalex.org/C2777335606","wikidata":"https://www.wikidata.org/wiki/Q7130787","display_name":"Silicate","level":2,"score":0.3580999970436096},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.34779998660087585},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.33559998869895935},{"id":"https://openalex.org/C140367253","wikidata":"https://www.wikidata.org/wiki/Q6954911","display_name":"NOMINATE","level":2,"score":0.32589998841285706},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.32190001010894775},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.3037000000476837},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.29269999265670776},{"id":"https://openalex.org/C187530423","wikidata":"https://www.wikidata.org/wiki/Q7140503","display_name":"Particle size","level":2,"score":0.2827000021934509},{"id":"https://openalex.org/C2983502797","wikidata":"https://www.wikidata.org/wiki/Q828402","display_name":"Energy density","level":2,"score":0.2732999920845032},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27149999141693115},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.26660001277923584},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.266400009393692},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.2651999890804291},{"id":"https://openalex.org/C206194317","wikidata":"https://www.wikidata.org/wiki/Q1138624","display_name":"Convex hull","level":3,"score":0.2549000084400177}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009985/v1","doi":"https://doi.org/10.26434/chemrxiv.15009985/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009985/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009985/v1","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.15009985/v1","doi":"https://doi.org/10.26434/chemrxiv.15009985/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009985/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009985/v1","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":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220712503.pdf","grobid_xml":"https://content.openalex.org/works/W7220712503.grobid-xml"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W832976576","https://openalex.org/W1981132586","https://openalex.org/W1981368803","https://openalex.org/W1994880295","https://openalex.org/W2015197254","https://openalex.org/W2016168218","https://openalex.org/W2036461245","https://openalex.org/W2044012801","https://openalex.org/W2085093563","https://openalex.org/W2088905711","https://openalex.org/W2120145199","https://openalex.org/W2122427541","https://openalex.org/W2156225033","https://openalex.org/W2551323975","https://openalex.org/W2757803490","https://openalex.org/W2766568780","https://openalex.org/W2766768375","https://openalex.org/W2801403847","https://openalex.org/W2808484747","https://openalex.org/W3137359371","https://openalex.org/W3160688442","https://openalex.org/W4224226282","https://openalex.org/W4360601153","https://openalex.org/W4377694431","https://openalex.org/W4389132751","https://openalex.org/W4394838333","https://openalex.org/W4394891609","https://openalex.org/W4406870220","https://openalex.org/W4408112600","https://openalex.org/W7133185931"],"related_works":["https://openalex.org/W7220410798","https://openalex.org/W4394891609","https://openalex.org/W2055669968","https://openalex.org/W2072031227","https://openalex.org/W2017749142","https://openalex.org/W1985741045","https://openalex.org/W2028400097","https://openalex.org/W2399162612","https://openalex.org/W7221656814","https://openalex.org/W2952953342"],"abstract_inverted_index":{"Many":[0],"metastable":[1],"inorganic":[2],"compounds":[3],"exist":[4],"only":[5],"because":[6],"a":[7,26,37,59,73,78,185,226],"synthetic":[8],"route":[9],"delivers":[10],"them,":[11],"and":[12,66,100,138,146,189,219,242],"database":[13],"screening":[14],"is":[15,24,50,164,198,223],"poorly":[16],"placed":[17],"to":[18,103,179],"find":[19],"them.":[20],"Topotactic":[21],"ion":[22],"exchange":[23,91,116,228,236],"such":[25],"route:":[27],"at":[28,202],"low":[29],"temperature":[30],"it":[31,49],"swaps":[32],"the":[33,44,82,85,126,150,168,190,203,207,220],"mobile":[34],"cation":[35],"of":[36,87,118,135,157,184,206],"known":[38,158],"parent":[39],"for":[40,94],"another,":[41],"ideally":[42],"while":[43],"framework":[45],"stays":[46],"intact,":[47],"yet":[48],"rarely":[51],"assessed":[52],"computationally":[53],"before":[54],"synthesis.":[55],"We":[56],"test":[57],"whether":[58],"simple":[60],"exchange-energy":[61],"criterion,":[62],"specified":[63],"in":[64,108,143,167,239,246],"advance":[65],"checked":[67],"against":[68],"independent":[69],"calculations,":[70],"can":[71,230],"nominate":[72],"credible":[74],"target.":[75],"Computed":[76],"with":[77],"machine-learned":[79],"interatomic":[80],"potential,":[81],"criterion":[83],"reproduced":[84],"sign":[86],"42":[88],"published":[89],"DFT":[90],"enthalpies":[92],"(36/36":[93],"|\u2206H|":[95],"\u2265":[96],"10":[97],"kJ":[98,121,128],"mol\u22121)":[99],"selected":[101],"Ag2MgSiO4,":[102],"be":[104],"made":[105],"from":[106,140],"Na2MgSiO4":[107],"molten":[109,144],"AgNO3.":[110],"Density":[111],"functional":[112],"theory":[113],"gives":[114],"an":[115,147],"energy":[117,148],"about":[119,199],"\u221258":[120],"mol\u22121":[122,129],"per":[123],"Ag,":[124],"within":[125],"\u00b110":[127],"window":[130],"around":[131],"three":[132],"reported":[133,186,245],"preparations":[134],"silver":[136,159],"silicates":[137],"germanates":[139],"sodium":[141],"parents":[142],"AgNO3,":[145],"above":[149],"hull":[151],"(0.038\u20130.042":[152],"eV":[153],"atom\u22121)":[154],"like":[155],"that":[156],"silicates.":[160],"The":[161],"Pna21":[162],"structure":[163],"dynamically":[165],"stable":[166],"harmonic":[169],"approximation":[170],"(0":[171],"K).":[172],"Calculated":[173],"Ag+":[174,187],"hop":[175],"barriers":[176],"are":[177,211,244],"comparable":[178],"or":[180,232,237],"lower":[181],"than":[182],"those":[183],"conductor,":[188],"HSE06":[191],"gap,":[192],"calibrated":[193],"on":[194],"one":[195],"literature":[196],"value,":[197],"3":[200],"eV,":[201],"violet":[204],"edge":[205],"visible":[208],"range.":[209],"These":[210],"0":[212],"K":[213],"predictions;":[214],"no":[215],"synthesis":[216],"was":[217],"attempted,":[218],"closest":[221],"precedent":[222],"Ag2MnSiO4,":[224],"so":[225],"single":[227],"experiment":[229],"confirm":[231],"refute":[233],"them":[234],"(incomplete":[235],"changes":[238],"particle":[240],"size":[241],"shape":[243],"some":[247],"precedents).":[248]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-07T00:00:00"}
