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Regensburg 2010 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 26: Poster Session

MM 26.18: Poster

Tuesday, March 23, 2010, 14:45–16:30, Poster C

Ab-initio investigation of the interface structure of TiO2 grown on Al2O3 — •Maxim Popov1,2, Jürgen Spitaler1,2, Claudia Walter2, and Claudia Ambrosch-Draxl21Materials Center Leoben Forschung G.m.b.H, Rosegger-str. 12, 8700 Leoben, Austria — 2Montanuniversität Leoben, Franz-Josef-Str. 18, 8700 Leoben, Austria

Oxide based layered structures are increasingly exploited for hard coatings. As a model system we study the interface between a TiO2 thin film grown on an Al2O3 (0 0 0 1) substrate by sputter deposition. X-ray diffraction analysis of the sample reveals that TiO2 grows in the rutile structure with the (1 0 0) plane parallel to the substrate. We use ab-initio calculations based on density-functional theory (DFT) combined with elasticity considerations to determine the local atomic arrangement at the interface region. Since the two materials forming the interface exhibit a rather large lattice mismatch, we first calculate the full elastic constant tensors for bulk Al2O3 and TiO2. Then the interface between Al2O3 and TiO2 is constructed by connecting the two surfaces in such a way that the stresses on both sides are balanced. In a next step the geometry of the complete interface is further relaxed within DFT. We present the optimized interface structure for three interfaces differing in the termination of the substrate or overlayer,respectively.

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