Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina
Artikel i vetenskaplig tidskrift, 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





Jochen Rohrer

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

Carlo Ruberto

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

Chalmers, Teknisk fysik, Material- och ytteori

Per Hyldgaard

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

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 22 1 015004- 015004


Nanovetenskap och nanoteknik



Bearbetnings-, yt- och fogningsteknik

Övrig annan teknik

Kemiska processer

Annan fysik

Den kondenserade materiens fysik


Innovation och entreprenörskap