Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina
Journal article, 2010

We present a strategy to identify energetically favourable oxide structures in thin-film geometries. Thin-film candidate configurations are constructed from a pool of sublattices of stable and metastable oxide bulk phases. Favourable stoichiometric compositions and atomic geometries are identified by comparing total and Gibbs free energies of the relaxed configurations. This strategy is illustrated for thin-film alumina on TiC, materials which are commonly fabricated by chemical vapour deposition (CVD) and used as wear-resistant multilayer coatings. Based on the standard implementation of ab initio thermodynamics, with an assumption of equilibrium between molecular O2 and the oxide, we predict a stability preference of TiC/alumina configurations that show no binding across the interface. This result is seemingly in conflict with the wear-resistant character of the material and points towards a need for extending standard ab initio thermodynamics to account for relevant growth environments.

Structure modeling

thin films

interfaces

DFT

oxides

Author

Jochen Rohrer

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Carlo Ruberto

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 22 1 015004- 015004

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Manufacturing, Surface and Joining Technology

Other Engineering and Technologies not elsewhere specified

Chemical Process Engineering

Other Physics Topics

Condensed Matter Physics

Driving Forces

Innovation and entrepreneurship

DOI

10.1088/0953-8984/22/1/015004

More information

Created

10/7/2017