COMPUTER-SIMULATION OF DEFECTS IN IONIC SOLIDS

This review considers the calculation of point defect parameters in ionic solids by atomistic simulation. Both static and dynamic methods are discussed. After a brief overview of the field, the author considers how to obtain a reliable model of the crystal potential. This matter is fundamental to any adequate simulation. The author then turns to consider the calculation of defect energies and entropies. The following section discusses how the results of such simulations are to be interpreted. This requires a discussion of the reaction rate theory for defect motion, in particular recent work on what the theory means and how its shortcomings can be corrected. The author then turns to the interaction of point defects with interfaces and to their interaction with dislocations. The effects of the long-range electrical terms are shown to be particularly important in these circumstances. Finally, the author summarizes the review and discuss future directions in the field.