Dresden 2020 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 43: Computational Materials Modelling - Alloys II

MM 43.4: Talk

Wednesday, March 18, 2020, 18:00–18:15, BAR 205

Multi-scale Cluster Dynamics Modelling of Guinier--Preston Zone Formation in binary Al--Cu Alloys — •Tobias Stegmüller and Ferdinand Haider — Universität Augsburg, Institut für Physik, Universitätsstr. 1, 86159 Augsburg

The understanding of precipitation kinetics in modern age hardening aluminium alloys is, due to its significance on materials properties, of great technical interest. The link between ageing temperature and the evolution of the size distribution of precipitates is the key influence on material parameters like strength, hardness or corrosion resistance. Therefore the modelling of precipitation processes comes into focus to enable a quantitative prediction of the impact of ageing processes. For this purpose we developed a multi-scale model for the precipitation in binary alloys and tested it on the formation of Guinier--Preston zones (GPZ) in Al--Cu.

The approach results in the construction of a meso-scale Cluster Dynamics (CD) model, which is able to predict the evolution of the size distributions of the GPZ for different ageing temperatures and alloy compositions. Atomistic lattice Monte Carlo (MC) simulations were used to derive the necessary kinetic and thermodynamic input for CD. Finally, the smallest scale level includes density functional theory to derive a Cluster Expansion for the binary Al--Cu system, which provides the interaction parameters for our MC simulations. In addition, to validate the CD model, kinetic MC simulations on the formation of GPZ were conducted. The construction of the model as well as simulation results will be presented.