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

Доклады Академии наук Pub Date : 2019-11-10 DOI:10.31857/s0869-5652489162-64

D. Krylov, A. Kuznetsov

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引用次数: 1

摘要

利用密度泛函理论(DFT)确定了TiO2多晶态中18O/16O取代的b因子温度关系:1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P, 1000lnbbrk(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 -压强(GPa)。结合共存相的-因子，可以应用于同位素测温。

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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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Доклады Академии наук

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