Regensburg 2007 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 20: Poster session

MM 20.23: Poster

Tuesday, March 27, 2007, 14:45–18:00, Poster C

Monte Carlo Simulation of Phase Separation Including Elastic Relaxations — •Rolf Anders and Ferdinand Haider — Universität Augsburg, Institut für Physik

We developped a real space technique which includes local atomic relaxation after each MC step, allowing thus to study phase transformations with strong elastic contributions. The MC step consists of a vacancy jump, exchange of nearest neighbours or atom type change. The activation energy is computed using phenomenological interaction potentials (Lennard-Jones or EAM). After an accepted MC step the atomic coordinates in the vicinity of the modification are relaxed in order to minimise the total energy.

This method was used to study segregation to an edge dislocation. The pinning force was calculated by shifting the concentration profile and subsequent relaxation of the lattice. Furthermore the method was applied to calculate the phase diagram using an EAM potential. This was done using grand canonical simulations at different temperatures and chemical potentials.