Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth
Preprint, 2010
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.
density functional theory
Interface
alumina
thermodynamics
chemical vapor deposition
formation stability
surface