Coarse-grained model for growth of α- and κ-Al 2O3 on TiC and TiN(111): Thin alumina films from density-functional calculations

Abstract

We propose a coarse-grained model for growth of α- and κ-Al2O3 on TiX(111) (X=C or N) surfaces, generalisable to similar systems. We perform the first step in the model and investigate the structure and energetics of a thin alumina film on TiX(111) with densityfunctional theory calculations. Results show that the stable alumina structure consists of two oxygen layers with a full aluminum layer in octahedral coordination in between and that the stability is higher on the TiC surface than on TiN. © 2008 IOP Publishing Ltd.