Isotope Fractionation in TiO 2  Polymorphs (Rutile, Anatase, Brookite) Estimated from “First Principles”

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

作者: Krylov D.P.¹, Kuznetsov A.B.¹
隶属关系:
1. Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences
期: 卷 489, 编号 1 (2019)
页面: 1294-1296
栏目: Geochemistry
URL: https://ogarev-online.ru/1028-334X/article/view/195584
DOI: https://doi.org/10.1134/S1028334X19110047
ID: 195584

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

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

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

1000 ln β_brk(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.

Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: dkrylov@dk1899.spb.edu
俄罗斯联邦, St. Petersburg, 199034

Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences

Email: dkrylov@dk1899.spb.edu
俄罗斯联邦, St. Petersburg, 199034

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