Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth

We present a novel computational scheme to predict chemical compositions at interfaces as they emerge in a growth process. The scheme uses the Gibbs free energy of reaction associated with the formation of interfaces with a specific composition as predictor for their prevalence. It explicitly accounts for the growth conditions by rate-equation modeling of the deposition environment. We illustrate the scheme for characterizing the interface between TiC and alumina