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

Temperature relations of β-factors for 18 O/ 16 O fractionations in TiO 2 polymorphs have been determined using the density functional theory: 1000 ln β rt ( 18 O/ 16 O) = 6.93039 x – 0.08158 x 2 + 0.00116 x 3 + 0.08305*P 1000 ln β ant ( 18 O/ 16 O) = 7.34275 x – 0.09906 x 2 + 0.00153 x 3 + 0.08027*...

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Bibliographic Details
Published in:Doklady earth sciences 2019-11, Vol.489 (1), p.1294-1296
Main Authors: Krylov, D. P., Kuznetsov, A. B.
Format: Article
Language:English
Subjects:
Anatase
Brookite
Density functional theory
Earth and Environmental Science
Earth Sciences
First principles
Fractionation
Geochemistry
Isotope fractionation
Isotopes
Rutile
Thermometry
Titanium dioxide
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Summary:Temperature relations of β-factors for 18 O/ 16 O fractionations in TiO 2 polymorphs have been determined using the density functional theory: 1000 ln β rt ( 18 O/ 16 O) = 6.93039 x – 0.08158 x 2 + 0.00116 x 3 + 0.08305*P 1000 ln β ant ( 18 O/ 16 O) = 7.34275 x – 0.09906 x 2 + 0.00153 x 3 + 0.08027*P 1000 ln β brk ( 18 O/ 16 O) = 7.19088 x – 0.09157 x 2 + 0.00139 x 3 + 0.07601*P, x = 10 6 / T (K) 2 , P is pressure (GPa). The deduced relations can be applied for isotope thermometry if combined with β-factors of coexisting phases.
ISSN:1028-334X
1531-8354
DOI:10.1134/S1028334X19110047