Factors of 18O/16O fractionation in corundum estimated from the calculation of isotopic shifts on vibration frequencies

The β-factors of corundum were estimated on the basis of DFT calculations of vibrational frequency changes due to 16 O– 18 O isotope substitution in a harmonic approximation using an all-electron Gaussian-type basis set and the B3LYP hybrid functional (the CRYSTAL program). Calculations were perform...

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Bibliographic Details
Published in:Geochemistry international 2017-06, Vol.55 (6), p.589-594
Main Authors: Krylov, D. P., Glebovitskii, V. A., Akimova, E. Yu
Format: Article
Language:English
Subjects:
Approximation
Brillouin zones
Corundum
Crystals
Earth and Environmental Science
Earth Sciences
Fractionation
Functional anatomy
Geochemistry
Isotopes
Mathematical analysis
Oxygen isotopes
Phases
Short Communications
Temperature effects
Vectors
Vibration
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Summary:The β-factors of corundum were estimated on the basis of DFT calculations of vibrational frequency changes due to 16 O– 18 O isotope substitution in a harmonic approximation using an all-electron Gaussian-type basis set and the B3LYP hybrid functional (the CRYSTAL program). Calculations were performed accounting for eight phonon wave vectors within the first Brillouin zone. The results are approximated by the relation 1000ln β crn = 9.19874 x –0.12326 x 2 + 0.00213 x 3 ( x = 10 6 / T (K) 2 , 400 < T (K) < 1300), which can be used in isotope geochemical studies in combination with the known temperature effects on the β-factors of other phases.
ISSN:0016-7029
1556-1968
DOI:10.1134/S0016702917060064