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
Author
Jochen Rohrer
Chalmers, Applied Physics, Electronics Material and Systems
Per Hyldgaard
Chalmers, Applied Physics, Electronics Material and Systems
Areas of Advance
Nanoscience and Nanotechnology
Production
Materials Science
Driving Forces
Innovation and entrepreneurship
Subject Categories
Other Physics Topics
Condensed Matter Physics