ATOMISTIC SIMULATION OF THE SURFACE-STRUCTURE OF SPINEL

We present the results from a recent study of the structure and energi es of the low-index surfaces of spinel (MgAl2O4) using atomistic simul ation techniques. These illustrate the complexity of modelling the sur faces of ternary oxides, particularly since cation ordering, resulting in the formation of inverse spinel, plays a crucial role in determini ng the relative surface stability. The simulations show some agreement with the very limited experimental data available for the spinel clas s of compounds. However, agreement with the most common experimental m orphologies requires the consideration of kinetic factors.