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

Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT): null 1000lnbrt(18O/16O) = 6,93039 x null - 0,08158 x 2 + 0,00116 x 3 + 0,08305* P , null 1000lnbant(18O/16O) = 7,34275 x null - 0,09906 x 2 + 0,00153 x 3 + 0,08027* P , null 1000lnbbrk(18O/16O) = 7,19088 x null - 009157 x 2 + 0,00139 x 3 + 0,07601* P , null null x null = 106/ T (K)2, null P null -...