Berlin 2005 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 34: Poster

DY 34.87: Poster

Montag, 7. März 2005, 15:30–18:00, Poster TU D

What are the Mechanisms Governing Crystal Growth from Solution? A Computer Simulation Study. — •F. Kalischewski and A. Heuer — Institut für Physikalische Chemie, WWU, 48149 Münster

Oscillatory zoning is a frequently encountered phenomenon in solid solutions. It is characterized by periodic component-concentration fluctuations along the core-rim profile of a crystal. Putnis et al. showed the appearance of Oscillatory zoning in the absence of substrate fluctuations and convection. Thus this phenomenon can be ascribed to complex self-organizing interactions between thermodynamics and kinetics. A theoretical understanding of these interactions requires a detailed knowledge of the microscopic processes.

Our attempt is to gain deeper insight on the underlying mechanisms of this problem by molecular simulation. We apply the lattice free Monte-Carlo method to a system containing a crystal-seed surrounded by solvent. The crystallization behavior of solute particles is monitored by several "observables" such as their crystallization sites, number of (re)crystallizations, surface-diffusion as well as complete desorption. First results will be shown.