Abstract
The CaO–CaF2, Al2O3–CaF2, and CaO–CaF2–Al2O3 systems are modeled using the CALculation of PHAse Diagram (CALPHAD) approach. The liquid phase is described by a two-sublattice ionic model (Al+3, Ca+2)p(F−, O−2, AlO3/2)q. The compounds Al2O3, CaF2, and CaO are treated as stoichiometric phases. The Gibbs energy of formation of (CaO)11(Al2O3)7(CaF2) is predicted by means of first-principles calculations. Phase diagrams of the CaO–CaF2 and Al2O3–CaF2 quasibinaries as well as the isothermal and vertical sections and the liquid surface projection of the CaO–CaF2–Al2O3 system are calculated, showing favorable accord with available experiments in the literature.
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