Berlin 2005 – wissenschaftliches Programm
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M: Metallphysik
M 32: Poster TU B (Symposium Tomographic Methods in Materials Research M-32.32-55)
M 32.18: Poster
Montag, 7. März 2005, 14:30–16:30, Poster TU B
Monte Carlo Simulation of Phase Separation Including Elastic Relaxations — •Rolf Anders1, Gururajan Mogadalai Pandurangan1,2, and Ferdinand Haider1 — 1Univ. Augsburg, Institut f. Physik — 2Indian Institute of Science, Dept. f. Metallurgy
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 of the vicinity of the jumping atom are relaxed in order to minimise the total energy. This method was applied to a Lennard-Jones alloy to study the microstructure evolution of two systems with respect to misfit parameter and temperature. In the first one the shape of the emerging precipitate phase was analysed, using a randomly mixed initial configuration. In the second one the changing shape of an initially spherical precipitate was investigated.