Understanding adhesion at as-deposited interfaces from ab initio thermodynamics of deposition growth: thin-film alumina on titanium carbide
Journal article, 2010

We investigate the chemical composition and adhesion of chemical vapour deposited thin-film alumina on TiC using and extending a recently proposed nonequilibrium method of ab initio thermodynamics of deposition growth (AIT-DG) (Rohrer and Hyldgaard 2010 Phys. Rev. B 82 045415). A previous study of this system (Rohrer et al 2010 J. Phys.: Condens. Matter 22 015004) found that use of equilibrium thermodynamics leads to predictions of a non-binding TiC/alumina interface, despite its industrial use as a wear-resistant coating. This discrepancy between equilibrium theory and experiment is resolved by the AIT-DG method which predicts interfaces with strong adhesion. The AIT-DG method combines density functional theory calculations, rate-equation modelling of the pressure evolution of the deposition environment and thermochemical data. The AIT-DG method was previously used to predict prevalent terminations of growing or as-deposited surfaces of binary materials. Here we extend the method to predict surface and interface compositions of growing or as-deposited thin films on a substrate and find that inclusion of the nonequilibrium deposition environment has important implications for the nature of buried interfaces.


Jochen Rohrer

Chalmers, Applied Physics, Electronics Material and Systems

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems

Journal of Physics Condensed Matter

0953-8984 (ISSN) 1361-648X (eISSN)

Vol. 22 47 472001- 472001

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Subject Categories

Other Engineering and Technologies not elsewhere specified

Theoretical Chemistry

Condensed Matter Physics

Driving Forces

Innovation and entrepreneurship



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