Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 22: Poster session I

MM 22.11: Poster

Montag, 20. März 2017, 19:00–20:00, P4

DFT Modelling and Size Evolution of Precipitate Clusters — •Tobias Stegmüller and Ferdinand Haider — Universität Augsburg, Institut für Physik, 86135 Augsburg

One of the key roles in the manufacturing of modern metal alloys is the understanding of precipitation processes taking place during thermal treatments and their influence on many material parameters like hardness or corrosion resistance. While a lot of these processes are qualitatively well understood their quantitative control is still covered by empirical approaches.

One approach for the theoretical modelling of precipitation is the so-called cluster dynamics, by which the temporal evolution of the size distribution of precipitates can be simulated. This model was applied successfully in literature for several times to the formation of a single phase with spherical precipitate shape.

Our aim is to extend the model to more complex systems. One first step is the adaption to non spherical precipitate shapes, which needs an energetic modelling of the configurational space of all possible shapes. To perform this task we use DFT based Monte Carlo simulations and incorporate the results into the cluster dynamics formalism.

In our contribution we will show the results of our approach for the formation of the well known plate shaped Guinier Preston zones in AlCu.