Modeling the structure of zircon (ZrSiO4):: empirical potentials, ab initio electronic structure

In this paper the ability of two complementary simulation approaches to reproduce the structure of crystalline zircon is assessed. The first approach based on Born-Mayer-Huggins empirical potential reproduces within 5% the characteristics of each of the zircon phases, but not their relative stability. The second one, namely ab initio electronic structure calculations, reproduces with better than 1% agreement the structural properties of zircon. The relative stability of the phases is correctly simulated as well. (C) 1998 Published by Elsevier Science B.V. All rights reserved.