Name: Felix Kalischewski
Diploma / M.Sc degree: Westfälische Wilhelms-Universität Münster, Germany (January 2004)

Title: Computer Simulation of Crystal Growth

Abstract of Research Project

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 selforganizing 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 (MC) 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.

Based on the evaluation of these mechanisms we want to employ a MC-lattice-model to describe oszillating binary crystal growth on macroscopic time- and length-scales. Eventually the insigths gained by boths simulations are planned to be combined into a new deterministic mathematical model.


Publications

F. Kalischewski, I. Lubashevsky, A. Heuer
Boundary-reaction-diffusion model for oscillatory zoning in binary crystals grown from solution
Phys. Rev. E 75 (2007), 021601.

W. C. Wang, D. Y. Zhong, J. Zhu, F. Kalischewski, R. F. Dou, K. Wedeking, Y. Wang, A. Heuer, H. Fuchs, G. Erker, L. F. Chi
Patterned Nucleation Control in Vacuum Deposition of Organic Molecules
Phys. Rev. Lett. 98 (2007), 225504.

A. R. Morgan, M. Kloskowski, F. Kalischewski, A. H. Phillips, J. L. Petersen
Exploring Alternative Synthetic Routes for the Preparation of Five-Coordinate Diamidoamine Group 4 Metal Complexes
Organometallics 24(22) (2005), 5383-5392.


Felix Kalischewski
eMail: Felix Kalischewski