Simulation of Internal Oxidation

"A new model for internal oxidation, as well as similar processes, has been implemented on computer. It is based upon a combination of random walk and cellular automata and is capable of treating 3-dimensional cases. To model diffusion, it utilises quantised units of matter. All steps of the process are included: nucleation, growth and coarsening. The effect of grain boundaries on diffusion as well as nucleation is taken into account. Further possible development is briefly discussed; especially the treatment of nucleation needs further consideration. IntroductionComplex diffusion-controlled processes may now be simulated on a routine basis when concentration varies along one co-ordinate only. One-dimensional simulations capture much of the information of interest but not all. For the case at hand, especially the spatial and the size distribution of precipitates, as well as the impact of grain boundaries, would be interesting information not accessible from 1-D simulationsSolving the full Fick-Onsager law in three dimensions does not seem feasible with the computers of today. In the model described in this article, random walk by quantised units of matter are considered. The model should be useful for a number of cases involving dispersed systems. With further development, it would indeed seem possible to simulate most types of phase transformations.Previous workWe have previously published two articles [1,2] on the new approach discussed in this work. In those articles we described the basic idea and showed, among other things, that very good agreement with an experimental concentration profile can be obtained, in a single-phase system, using independently assessed thermodynamic and kinetic data. Also, Schwind used the same random walk based concept to model coarsening [3]."