Ab initio based interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion

Abstract Calcium aluminotitanate (CaO–Al 2 O 3 –TiO ) ternary oxides are of fundamental interest in Materials as well Earth and environmental science, a key system for several industrial applications. As their properties at the atomic scale scarcely known, interionic interactions melts built from bottom up strategy consisting fitting first only Al , CaO TiO single oxide compounds separately with unified description oxygen charge O–O interaction term. For this purpose, mean-square difference minimization partial pair-correlation functions respect to ab initio reference was performed. The potentials finally straightforwardly by adding purely Coulomb terms dissimilar cation–cation without further fit. This general approach is transferable successfully describes structural diffusion three simultaneously. A possible underlying mechanism origin evolution content proposed based on formation Ti induced triply bonded oxygen.