Computational Phase Studies of Oxide Ceramics
This paper shows how phase equilibria and thermodynamic properties of various multicomponent oxide systems can be represented with the use of model equations for the Gibbs energies of all phases as functions of temperature and composition. Starting from the stoichiometric phases and random solutions, the complexity of the models increases tremendously when ordering tendencies or certain defects in the lattice of ionic crystals, such as vacancies and/or variable oxidation states have to be taken into account.
M. Zinkevich "Computational Phase Studies of Oxide Ceramics", Advances in Science and Technology, Vol. 45, pp. 17-24, 2006