Dresden 2009 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 39: Phase Transitions II

MM 39.1: Talk

Thursday, March 26, 2009, 12:00–12:15, IFW B

Calculation of Phase Diagrams by Monte Carlo Simulation with Lattice Relaxation — •Rolf Anders and Ferdinand Haider — Universität Augsburg, Institut für Physik

A method for the calculation of phase diagrams for alloys given by EAM potentials is presented. It is based on a Monte Carlo (MC) simulation in which the type of a single atom is changed in each step. After an accepted MC step the atomic coordinates in the vicinity of the modification are relaxed in order to account for elastic effects.

The phase diagram is determined by running simulations at different temperatures and chemical potentials. The resulting equilibrium concentrations reveal the stable phases, whose structure is then analysed by calculating the radial distribution functions for each kind of pair of atoms.

Results are shown for Fe-Ni and Fe-Cu.