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 Laboratory

Other publications Research

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Other publications Research

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Production

Materials Science

Driving Forces

Innovation and entrepreneurship

Subject Categories

Other Physics Topics

Condensed Matter Physics

More information

Created

10/7/2017

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