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MM: Fachverband Metall- und Materialphysik

MM 18: Poster Session I

MM 18.29: Poster

Montag, 16. März 2020, 18:15–20:00, P4

Impact of pressure on bulk diffusion in TiN: a combined ab initio and molecular dynamics study — •Ganesh Kumar Nayak¹, Ilia Ponomarev², Paolo Nicolini², and David Holec¹ — ¹Department of Materials Science, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700, Leoben, Austria — ²Department of Control Engineering - K335, Faculty of Electrical Engineering, Czech Technical University in Prague, Karlovo náměstí 13, 121 35, Prague 2, Czech Republic

Cutting tools protected with hard coatings have been successfully employed in the industry for almost 50 years. In our project, we investigate Ti(Si)VN nanostructured coatings with the aim to control the formation of V2O5 surface oxide acting as a solid lubricant in order to extend the lifetime of cutting tools. In the present work, we report on state-of-the-art DFT and Molecular Dynamics calculations of diffusion barrier for V and Ti in the crystalline TiN matrix. Special attention is paid to the impact of pressure on the diffusion properties, an effect experimentally relevant since the physical-vapor deposited coatings often exhibit compressive stresses. Interestingly, the preliminary results show no significant impact of pressure on the barrier heights obtained using the nudged-elastic-band method. Detailed analysis of these results as well as discussion of different diffusion scenarios (pathways) will be presented.