Calculation of Stable Isotope (O,C, Ca) Fractionation Factors for Apatite |
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Authors: | Krylov D. P. Kuznetsov A. B. Akimova E. Yu. |
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Affiliation: | 1.Institute of Precambrian Geology and Geochronology, Russian Academy of Sciences, St. Petersburg, 199034, Russia ;2.St. Petersburg State University, Institute of Earth Sciences, St. Petersburg, 199034, Russia ; |
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Abstract: | The isotope fractionation β-factors have been determined for hydroxyapatite, fluorapatite, and carbon–apatite upon 18O/16O, 13C/12C, and 44Ca/40Ca substitutions depending on the temperature. Calculations were performed based on density functional theory (DFT). The results are expressed in terms of cubic polynomials against x = 106/T(K)2 and can be utilized as geothermometers if combined with β-factors of the coexisting phases. The new values of β-factors completely supersede the conventional semi-empirical (estimated by the method of increments) calibrations of isotopic equilibria involving apatite. |
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