{"title":"从“第一原理”估计TiO2多晶(金红石、锐钛矿、板钛矿)的氧同位素分馏","authors":"D. Krylov, A. Kuznetsov","doi":"10.31857/s0869-5652489162-64","DOIUrl":null,"url":null,"abstract":"Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT): \n1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P, \n1000lnbant(18O/16O) = 7,34275x - 0,09906x2 + 0,00153x3 + 0,08027*P, \n1000lnbbrk(18O/16O) = 7,19088x - 009157x2 + 0,00139x3 + 0,07601*P, \nx = 106/T(K)2, P - pressure (GPa). \nThe relations can be applied for isotope thermometry if combined with -factors of coexisting phases.","PeriodicalId":24047,"journal":{"name":"Доклады Академии наук","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2019-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Oxygen isotopic fractionation in TiO2 polymorphs (rutile, anatase, brookite) estimated from “first principles”\",\"authors\":\"D. Krylov, A. Kuznetsov\",\"doi\":\"10.31857/s0869-5652489162-64\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT): \\n1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P, \\n1000lnbant(18O/16O) = 7,34275x - 0,09906x2 + 0,00153x3 + 0,08027*P, \\n1000lnbbrk(18O/16O) = 7,19088x - 009157x2 + 0,00139x3 + 0,07601*P, \\nx = 106/T(K)2, P - pressure (GPa). \\nThe relations can be applied for isotope thermometry if combined with -factors of coexisting phases.\",\"PeriodicalId\":24047,\"journal\":{\"name\":\"Доклады Академии наук\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-11-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Доклады Академии наук\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.31857/s0869-5652489162-64\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Доклады Академии наук","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.31857/s0869-5652489162-64","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Oxygen isotopic fractionation in TiO2 polymorphs (rutile, anatase, brookite) estimated from “first principles”
Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT):
1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P,
1000lnbant(18O/16O) = 7,34275x - 0,09906x2 + 0,00153x3 + 0,08027*P,
1000lnbbrk(18O/16O) = 7,19088x - 009157x2 + 0,00139x3 + 0,07601*P,
x = 106/T(K)2, P - pressure (GPa).
The relations can be applied for isotope thermometry if combined with -factors of coexisting phases.
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