Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster Session

MM 34.30: Poster

Dienstag, 1. April 2014, 18:00–20:00, P4

Ab-initio study of impurities diffusion in copper — •Anton Bochkarev and Maxim Popov — Materials Center Leoben Forschung GmbH, A-8700 Leoben, Austria

We present results of an ab initio study of impurity diffusion in bulk copper. Two types of impurities are investigated: oxygen and aluminum. The mechanisms we considered are the interstitial diffusion and the vacancy-mediated diffusion. To discover the impurity migration paths describing the elementary diffusion processes we employed the nudged elastic band (NEB) method. Arrhenius pre-factors were estimated in the framework of the transition state theory (TST). We find that oxygen is likely to diffuse through interstitials, whereas aluminum prefers vacancy-driven diffusion. The diffusivities obtained in our work are in reasonable agreement to the available experimental data.