Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth
Artikel i vetenskaplig tidskrift, 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

Författare

Jochen Rohrer

Chalmers, Teknisk fysik, Elektronikmaterial och system

Per Hyldgaard

Chalmers, Teknisk fysik, Elektronikmaterial och system

Computer Physics Communications

0010-4655 (ISSN)

Vol. 182 9 1814-1818

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Den kondenserade materiens fysik

Fundament

Grundläggande vetenskaper

Drivkrafter

Innovation och entreprenörskap

DOI

10.1016/j.cpc.2011.01.003

Mer information

Skapat

2017-10-08