Advanced processing of nano-ceramic composite materials requires an understanding of physical phenomena on an atomistic scale by ab-initio calculations. This overview continues a previous report and is divided into three parts. After describing the goals and the range of possible applications of such simulations, the needs for simulations of new applications of ceramics, namely for photovoltaic and thermoelectric materials, are briefly summarized. The most challenging subject for ab-initio calculations, however, is an understanding of physical phenomena in aqueous solutions and their present results are described in the third part. Based on experimental results, the simulation of Al-Mg-spinel formation with different methods, the discrete element method (DEM) and Molecular Dynamics (MD) is described. The appropriate approach for the numerical treatment of these many-particle interactions in liquids is the Voronoi- method, for which some new ideas are presented in this paper. For ab-initio calculations the software Vasp with its great facilities is appropriate.

Keywords: Sol-Gel process, Nano-ceramics, Al-Mg-Spinel, Discrete element method, Modeling of slurry phenomena, Voronoi diagram, Electron dispersion relation, Thermoelectric materials