COMPUTER-SIMULATION OF THE STRUCTURE AND DEFECT PROPERTIES OF ZINC-SULFIDE

Empirical fitting methods have been used to develop interatomic potential parameters with which to simulate zinc sulfide. Our potentials are able to reproduce the structure and elastic constants to within a few per cent of the experimental values. In this paper we present new interatomic potentials for sulfides and the results of our simulations of both the perfect and defective lattice properties of sphalerite and wurtzite. The calculations suggest that Zn diffusion in ZnS takes place via an interstitial mechanism, whilst S diffuses by way of vacancies in the lattice.