A Mathematical Model for Chalcopyrite Disease within Sphalerite

Chalcopyrite disease within sphalerite is probably the best-known example for so-called diffusion induced segregation (DIS) phenomena. In this talk a mathematical formulation of the physical process as reaction-diffusion equations is given. Very generally it is shown how reaction terms for systems undergoing phase changes have to be formulated to obtain a thermodynamically consistent model. The existence of weak solutions is shown, some quantitative numerical computations are presented. In the final simulation step, the physical free energy is simulated by molecular dynamics techniques to have numerical simulations closer to reality.