APPROACHES TO MODELING THE BEHAVIOR OF CERAMICS AND MINERALS

In order to understand the behaviour of ceramics and minerals at an at omic level a wide variety of modelling techniques are presently used, and one of the purposes of this workshop is to bring these together. A t the most expensive end of the spectrum are the nb initio electronic structure calculations, which can accurately model the anergies of bon ds of varying strength. Al the other end are simple, almost naive, mod els where interaction energies are approximated to be of either infini te or zero strength. In between there is a variety of empirical scheme s of varying degrees of complexity. Which approach is most appropriate depends on what is wanted from a model, that is, what are the questio ns that are being asked. In this introductory review I comment on the virtues of different approaches, and highlight the comparisons with re ference to a number of studies where combinations of different approac hes have been used to good effect.