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Isotope Fractionation in TiO2 Polymorphs (Rutile, Anatase, Brookite) Estimated from “First Principles”

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Abstract

Temperature relations of β-factors for 18O/16O fractionations in TiO2 polymorphs have been determined using the density functional theory:

1000 ln βrt(18O/16O) = 6.93039x – 0.08158x2 + 0.00116x3 + 0.08305*P

1000 ln βant(18O/16O) = 7.34275x – 0.09906x2 + 0.00153x3 + 0.08027*P

1000 ln βbrk(18O/16O) = 7.19088x – 0.09157x2 + 0.00139x3 + 0.07601*P,

x = 106/T(K)2, P is pressure (GPa). The deduced relations can be applied for isotope thermometry if combined with β-factors of coexisting phases.

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ACKNOWLEDGMENTS

Computations were carried out using facilities of the Resource Center “Computer Center of SPbU” (http://cc.spbu.ru).

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Authors and Affiliations

  1. Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences, 199034, St. Petersburg, Russia

    D. P. Krylov &  A. B. Kuznetsov

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  1. D. P. Krylov
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  2. A. B. Kuznetsov
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Correspondence to D. P. Krylov.

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The work was supported by the Russian Foundation for Basic Research, project no. 19-05-00175 and NIR no. 0153-2019-0003.

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Krylov, D.P., Kuznetsov, A.B. Isotope Fractionation in TiO2 Polymorphs (Rutile, Anatase, Brookite) Estimated from “First Principles”. Dokl. Earth Sc. 489, 1294–1296 (2019). https://doi.org/10.1134/S1028334X19110047

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