Published November 2019
| Version v1
Journal article
Isotope Fractionation in TiO2 Polymorphs (Rutile, Anatase, Brookite) Estimated from "First Principles"
Creators
- 1. Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences (Russian Federation)
Description
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*P1000 ln βant(18O/16O) = 7.34275x – 0.09906x2 + 0.00153x3 + 0.08027*P1000 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.
Additional details
Identifiers
Publishing Information
- Journal Title
- Doklady Earth Sciences
- Journal Volume
- 489
- Journal Issue
- 1
- Journal Page Range
- p. 1294-1296
- ISSN
- 1028-334X
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 55063313
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BOND ANGLE; DENSITY FUNCTIONAL METHOD; DEUTERIUM; FRACTIONATION; ISOTOPE EFFECTS; OXYGEN 16; OXYGEN 18; PHASE STUDIES; TEMPERATURE DEPENDENCE; TITANIUM OXIDES
- Descriptors DEC
- CALCULATION METHODS; CHALCOGENIDES; EVEN-EVEN NUCLEI; HYDROGEN ISOTOPES; ISOTOPES; LIGHT NUCLEI; NUCLEI; ODD-ODD NUCLEI; OXIDES; OXYGEN COMPOUNDS; OXYGEN ISOTOPES; SEPARATION PROCESSES; STABLE ISOTOPES; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2019 © Pleiades Publishing, Ltd. 2019