T. Blesgen, S. Luckhaus, K. Bente: Modeling and Numerical Simulation of Diffusion Induced Segregation

Crystal Research and Technology

Cryst. Res. Technol. 37 (2002) 570 - Abstract -

T. Blesgen, S. Luckhaus, K. Bente*

Faculty of Mathematics and Computer Science, University of Leipzig, Augustusplatz 10-11, 04109 Leipzig, Germany
*Institute for Mineralogy, Crystallography and Materials Science, University of Leipzig, Scharnhorststraße 20, 04275 Leipzig, Germany

Modeling and Numerical Simulation of Diffusion Induced Segregation

Two mathematical models for describing diffusion induced segregation (DIS) in the case of a (Zn,Fe)S single crystal are derived and discussed. The second is formulated within the Ginzburg-Landau theory and implies special concentration dependent free energies. Numerical simulations in 2-d capture significantly the properties of natural chalcopyrite DIS phenomena and allow for the first time quantitative descriptions. The calculations predict convex free electron distributions within the single crystal that are beyond the resolution of today’s measuring instruments.

Keywords: structure gradients, Ginzburg-Landau theory, reaction-diffusion equations

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