Oxygen isotopic fractionation in TiO2 polymorphs (rutile, anatase, brookite) estimated from “first principles”

Authors: Krylov D.P.¹, Kuznetsov A.B.¹
Affiliations:
1. Institute of Precambrian Geology and Geochronology of the Russian Academy of Sciences
Issue: Vol 489, No 1 (2019)
Pages: 62-64
Section: Geochemistry
URL: https://journals.eco-vector.com/0869-5652/article/view/17884
DOI: https://doi.org/10.31857/S0869-5652489162-64
ID: 17884

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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 β-factors of coexisting phases.

β-factors, TiO2, isotope geothermometry

Institute of Precambrian Geology and Geochronology of the Russian Academy of Sciences

Author for correspondence.
Email: dkrylov@dk1899.spb.edu
Russian Federation, 2, Makarova embankment, St.Petersburg, 199034

Institute of Precambrian Geology and Geochronology of the Russian Academy of Sciences

Corresponding Member of the Russian Academy of Sciences

Russian Federation, 2, Makarova embankment, St.Petersburg, 199034

Meinhold G. // Earth-Science Reviews. 2010. V. 102. № 1/2. Р. 1-28.
Zack T., Kooijman E. // Rev. Mineral. Geochem. 2017. V. 83. P. 443-467.
Chacko T., Cole D. R., Horita J. // Rev. Mineral. Geochem. 2001. V. 43. № 1. P. 11.
Zheng Y.-F., Zhao Z.-F., Li S.-G., Gong B. // Geol. Soc. London, Spec. Publ. 2003. V. 220. P. 93-117.
Zheng Y.-F. // Chinese J. Geochemistry. 1995. V. 14. № 1. P. 1-11.
Meheut M., Lazzeri M., Balan E., Mauri F. // GCA. 2007. V. 71. № 13. P. 3170-3181.
Dovesi R., Erba A., Orlando R., Zicovich-Wilson C.M., Civalleri B., Maschio L., Rérat M., Casassa S., Baima J., Salustro S., Kirtman B. // WIREs Computational Molecular Science. 2018. V. 8. № 4. Р. 1360.
Krylov D. P., Evarestov R. A. // Eur. J. Mineral. 2018. V. 30. № 6. P. 1063-1070.
Muscat J., Swamy V., Harrison N. M. // Phys. Rev B. 2002. V. 65. № 22. DOI: https://doi.org/10.1103/PhysRevB.65.224112.
Shojaee E., Abbasnejad M., Saeedian M., Mohammadizadeh M. R. // Phys. Rev B. 2011. V. 83. P. 174 302.
Erba A. // J. Chem. Phys. 2014. V. 141. № 12. P. 124 115.
Agrinier P. // Chem. Geol. 1991. V. 91. № 1. P. 49-64.
Matthews A., Schliestedt M. // Contrib. Mineral. Petrol. 1984. V. 88. № 1/2. P. 150-163.
Horita J., Clayton R. N. // GCA. 2007. V. 71. № 12. P. 3131-3135.

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