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M: Metallphysik
M 41: Postersitzung
M 41.5: Poster
Donnerstag, 27. März 2003, 14:30–16:30, HSZ
Monte Carlo Simulation of Binary Alloys Including Elastic Relaxations — •Rolf Anders1, Gururajan Mogadalai Pandurangan1,2, and Ferdinand Haider1 — 1Univ. Augsburg, Institut f. Physik — 2Indian Institute of Science, Dept. f. Metallurgy
Conventional Monte Carlo techniques usually treat only static lattices neglecting elastic effects, while molecular dynamic methods are very restricted in the physical time scale. 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 succesfull jump the atomic coordinates of the vicinity of the jumping atoms a relaxed in order to minimise the total energy.
In a first step, this technique was applied to an unmixing alloy with vacancy diffusion using a simple Lennard-Jones potential. The influence of different misfit parameters was studied. In a next step the method is applied to a study of segregration of misfitting atoms to an edge dislocation. Further it is planned to replace the Lennard-Jones-Potential by more realistic EAM-like potentials.