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MM: Metall- und Materialphysik

MM 4: Phase transitions I

MM 4.3: Vortrag

Montag, 27. März 2006, 10:45–11:00, IFW D

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

We developped a real space technique which includes local atomic relaxation during each atomic jump, allowing thus to study phase transformations with strong elastic contributions. For each atomic jump, the activation energy is computed using phenomenological interaction potentials. After a succesful jump the atomic coordinates in the vicinity of the jumping atom are relaxed in order to minimise the total energy.

Using this method we studied different binary Lennard-Jones alloys. At suitable potential parameters oriented precipitates were forming due to the elastic anisotropy of the material. We also observed an asymmetric microstructure with respect to components if the atom sizes are different. This is caused by the different elastic properties, which are directly related to the atom size in the LJ potential.