β-Factors of Titanite and Oxygen Isotope Fractionation in the Titanite–Ilmenite–Rutile System
Published in Petrology
New 18O/16O β-factors have been calibrated against temperature for titanite (considering the principal isomorphic substitutions Al + F ⇔ Ti + O, Ti + O ⇔ Al + OH, Ti + O ⇔ Fe3+ + OH) and ilmenite (accounting for Fe ⇔ Mg substitution) for the first time using the frozen-phonon approach of the density functional theory. The equilibrium oxygen isotope...
