Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth
Journal article, 2011

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. The Bell-Evans-Polanyi principle motivates our emphasis on an effective nonequilibrium thermodynamic description inspired by chemical reaction theory. We illustrate the scheme by characterizing the interface between TiC and alumina. Equilibrium thermodynamics favors a nonbinding interface, being in conflict with the wear-resistant nature of TiC/alumina multilayer coatings. Our novel scheme predicts that deposition of a strongly adhering interface is favored under realistic conditions.

Chemical vapor deposition

1998

coatings

ase mw

mirel y

DFT

Growth

Atomistic modeling

2007

CVD

Author

Jochen Rohrer

Chalmers, Applied Physics, Electronics Material and Systems

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems

Computer Physics Communications

0010-4655 (ISSN)

Vol. 182 9 1814-1818

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Subject Categories

Physical Chemistry

Condensed Matter Physics

Roots

Basic sciences

Driving Forces

Innovation and entrepreneurship

DOI

10.1016/j.cpc.2011.01.003

More information

Created

10/8/2017