Computer modelling of inorganic solids and surfaces

Abstract

We have recently performed calculations on a number of inorganic solids and their surfaces. The emphasis of this work is to understand the role of surface defects, either intrinsic defects or additives, in modifying structure and stability at the atomic scale. The basis of the approach is to use energy minimisation to obtain the most stable configuration. In this paper we describe simulations on NiO which predict that the {111} configuration is stabilised by surface oxidation at high temperatures. Further simulations of calcite model the effect of additives on morphology, and we describe the effects of lithium, magnesium and hydrogenphosphate additives. We find that both magnesium and phosphate stabilise the {1010} surface while lithium stabilises the basal plane. Finally, we present preliminary work on calcite and barium sulfate which implies that these methods may provide useful insights in nucleation and crystal growth at high ionic strengths.