{"id":"https://openalex.org/W2038243296","doi":"https://doi.org/10.1039/a904840e","title":"Relative stabilities, bulk moduli and electronic structure properties of different ultra\u2010hard materials investigated within the local spin density functional approximation","display_name":"Relative stabilities, bulk moduli and electronic structure properties of different ultra\u2010hard materials investigated within the local spin density functional approximation","publication_year":1999,"publication_date":"1999-01-01","ids":{"openalex":"https://openalex.org/W2038243296","doi":"https://doi.org/10.1039/a904840e","mag":"2038243296"},"language":"en","primary_location":{"id":"doi:10.1039/a904840e","doi":"https://doi.org/10.1039/a904840e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/a904840e","pdf_url":null,"source":{"id":"https://openalex.org/S45305740","display_name":"Journal of Materials Chemistry","issn_l":"0959-9428","issn":["0959-9428","1364-5501"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Materials Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043690771","display_name":"Maurizio Mattesini","orcid":"https://orcid.org/0000-0002-7744-8626","observed_orcids":["https://orcid.org/0000-0002-7744-8626"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Maurizio Mattesini","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068675335","display_name":"Samir F. Matar","orcid":"https://orcid.org/0000-0001-5419-358X","observed_orcids":["https://orcid.org/0000-0001-5419-358X","https://orcid.org/0000-0002-8394-7042"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Samir F. Matar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047221467","display_name":"Anders Snis","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Anders Snis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041931750","display_name":"J. \u00c9tourneau","orcid":"https://orcid.org/0000-0002-9058-9079","observed_orcids":["https://orcid.org/0000-0002-9058-9079"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jean Etourneau","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5041351753","display_name":"Alexander Mavromaras","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alexander Mavromaras","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.6485,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.82608553,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"9","issue":"12","first_page":"3151","last_page":"3158"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.9976000189781189,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.9976000189781189,"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/T10275","display_name":"2D Materials and Applications","score":0.00039999998989515007,"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/T10377","display_name":"Metal and Thin Film Mechanics","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"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/carbon-nitride","display_name":"carbon nitride","score":0.7549999952316284},{"id":"https://openalex.org/keywords/cubic-boron-nitride","display_name":"cubic boron nitride","score":0.7360000014305115},{"id":"https://openalex.org/keywords/superhard-materials","display_name":"superhard materials","score":0.8870000243186951},{"id":"https://openalex.org/keywords/phase-stability","display_name":"phase stability","score":0.7559999823570251},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.8669999837875366},{"id":"https://openalex.org/keywords/pressure-derivative","display_name":"pressure derivative","score":0.6230000257492065},{"id":"https://openalex.org/keywords/lattice-parameters","display_name":"lattice parameters","score":0.6129999756813049},{"id":"https://openalex.org/keywords/hardness","display_name":"hardness","score":0.38100001215934753},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.8119999766349792},{"id":"https://openalex.org/keywords/chemical-bonding","display_name":"chemical bonding","score":0.7379999756813049},{"id":"https://openalex.org/keywords/orbital-hybridisation","display_name":"orbital hybridisation","score":0.6759999990463257},{"id":"https://openalex.org/keywords/crystal-orbital-overlap-population","display_name":"crystal orbital overlap population","score":0.8690000176429749},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.5080000162124634}],"concepts":[{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.7593135833740234},{"id":"https://openalex.org/C37243968","wikidata":"https://www.wikidata.org/wiki/Q648961","display_name":"Orthorhombic crystal system","level":3,"score":0.6192095279693604},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.550237774848938},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5366880893707275},{"id":"https://openalex.org/C132612359","wikidata":"https://www.wikidata.org/wiki/Q625641","display_name":"Lattice constant","level":3,"score":0.5273602604866028},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.5160979628562927},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.5132794380187988},{"id":"https://openalex.org/C24444364","wikidata":"https://www.wikidata.org/wiki/Q473227","display_name":"Cubic crystal system","level":2,"score":0.5101933479309082},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.48943057656288147},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.46136918663978577},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.4352520704269409},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.43119657039642334},{"id":"https://openalex.org/C121089165","wikidata":"https://www.wikidata.org/wiki/Q6889796","display_name":"Moduli","level":2,"score":0.4235069453716278},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.33023595809936523},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.320319265127182},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2764846682548523},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2553528845310211},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.20070603489875793},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.14186623692512512},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13138437271118164},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08764588832855225},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0770484209060669}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1039/a904840e","doi":"https://doi.org/10.1039/a904840e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/a904840e","pdf_url":null,"source":{"id":"https://openalex.org/S45305740","display_name":"Journal of Materials Chemistry","issn_l":"0959-9428","issn":["0959-9428","1364-5501"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Materials Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1966445791","https://openalex.org/W2003232804","https://openalex.org/W2007804687","https://openalex.org/W2008319486","https://openalex.org/W2020907906","https://openalex.org/W2025838043","https://openalex.org/W2036113194","https://openalex.org/W2038371131","https://openalex.org/W2041383172","https://openalex.org/W2045743662","https://openalex.org/W2046107562","https://openalex.org/W2056125830","https://openalex.org/W2072927280","https://openalex.org/W2074813117","https://openalex.org/W2092332261","https://openalex.org/W2098432400","https://openalex.org/W2121431463","https://openalex.org/W2155650762"],"related_works":["https://openalex.org/W2071822499","https://openalex.org/W1999868817","https://openalex.org/W1966812933","https://openalex.org/W2536867148","https://openalex.org/W1657475053","https://openalex.org/W4384558218","https://openalex.org/W2337981522","https://openalex.org/W2119755014","https://openalex.org/W4245270517","https://openalex.org/W2009839727"],"abstract_inverted_index":{"The":[0,43],"relative":[1],"stabilities":[2],"of":[3,46,52,58,148,160,165,189,192],"the":[4,50,53,70,89,102,118,143,146,151,161,170,176,181],"following":[5],"phases:":[6],"graphite-C3N4,":[7],"\u03b1-C3N4,":[8],"\u03b2-C3N4,":[9],"cubic-C3N4":[10],"and":[11,38,64,88,107,112,138,154,178],"pseudo-cubic-C3N4":[12],"have":[13],"been":[14],"determined":[15],"using":[16],"density":[17,23,191],"functional":[18],"theory":[19],"in":[20,98,130,132,158],"its":[21],"local":[22],"approximation.":[24],"In":[25],"particular":[26],"three":[27],"calculational":[28],"methods":[29,120,128],"were":[30,81,92],"imployed:":[31],"augmented":[32,41],"spherical":[33],"wave,":[34],"linear":[35],"muffin-tin":[36],"orbitals":[37],"full-potential":[39],"linearized":[40],"plane-wave.":[42],"main":[44],"objective":[45],"this":[47,76],"work":[48],"was":[49],"prediction":[51],"hardness":[54],"for":[55,69,83,142],"a":[56,95,190],"series":[57],"C3N4":[59],"phases":[60,180],"(\u03b1,":[61],"\u03b2,":[62],"cubic":[63,71],"pseudo-cubic)":[65],"as":[66,68,167,169],"well":[67,168],"BN":[72],"(c-BN)":[73],"structure.":[74],"To":[75],"purpose":[77],"total":[78],"energy":[79,125],"calculations":[80],"performed":[82],"different":[84,119],"unit":[85],"cell":[86],"volumes":[87],"resulting":[90],"data":[91],"fitted":[93],"to":[94,100],"polynomial":[96],"function":[97],"order":[99],"determine":[101],"equilibrium":[103,134],"lattice":[104],"constants":[105],"(aeq":[106],"ceq),":[108],"bulk":[109,136],"moduli":[110],"(B0)":[111],"pressure":[113,139],"derivatives":[114],"(B0\u2032).":[115],"Even":[116],"though":[117],"do":[121],"not":[122],"produce":[123],"comparable":[124],"trends,":[126],"all":[127],"are":[129,184],"agreement":[131],"predicting":[133],"volume,":[135],"modulus":[137],"derivatives.":[140],"Further,":[141],"graphite-based":[144],"structures":[145],"influence":[147],"hybridisation":[149],"on":[150],"chemical":[152],"bonding":[153],"stability":[155],"is":[156],"discussed":[157,186],"terms":[159],"site":[162],"projected":[163],"densities":[164],"states":[166,193],"crystal":[171],"orbital":[172],"overlap":[173],"population.":[174],"For":[175],"hexagonal":[177],"orthorhombic":[179],"electronic":[182],"properties":[183],"also":[185],"by":[187],"means":[188],"analysis.":[194]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}