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

We present a novel computational schemeto predict chemical compositions at interfacesas they emerge in a growth process.The scheme uses the Gibbs free energy of reaction associatedwith the formation of interfaces with a specific compositionas 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 interfacebetween TiC and alumina