Dopant aggregation and precipitation in alkali halides doped with divalent ions

We have used reliable computer simulation techniques and accurate lattice and defect interionic potentials to calculate the binding energies of a range of possible structures for clusters involving two or more dopant cations for NaCI, KC1 and KBr containing Mg2+ and for the NaCl : BaZt system. Aggregation mechanisms involving both nn and nnn dipoles have been considered and the relative importance of alternative pathways examined. We also report results obtained using Born-Model lattice energy techniques on the energetics of metastable Suzuki-phase precipitation in these systems.