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

Författare

Jochen Rohrer

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Styrkeområden

Nanovetenskap och nanoteknik

Produktion

Materialvetenskap

Drivkrafter

Innovation och entreprenörskap

Ämneskategorier

Annan fysik

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