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We present a novel computational scheme to predict chemical compositions atinterfaces as they emerge in a growth process. The scheme uses the Gibbs freeenergy of reaction associated with the formation of interfaces with a specificcomposition as predictor for their prevalence. It explicitly accounts for thegrowth conditions by rate-equation modeling of the deposition environment. TheBell-Evans-Polanyi principle motivates our emphasis on an effectivenonequilibrium thermodynamic description inspired by chemical reaction theory.We illustrate the scheme by characterizing the interface between TiC andalumina. Equilibrium thermodynamics favors a nonbinding interface, being inconflict with the wear-resistant nature of TiC/alumina multilayer coatings. Ournovel scheme predicts that deposition of a strongly adhering interface isfavored under realistic conditions.

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