Computational study of scheelite (ZrSiO4) by employing static simulation techniques

The crystal properties of pure and doped scheelite (ZrSiO4) have been investigated by employing the computer simulation techniques. The potential parameters used in the present study can reproduce the crystal structure, having good agreement between calculated and experimental data. Solution energies are calculated for mono-, di-, tri- and tetravalent dopants to ascertain the site occupied by the dopant ion in the host lattice. These calculations suggest that all dopant cations substitute at the Zr sites except Al, which prefer to substitute at the Si sites. We also present a comparative study between the scheelite and zircon, phases of ZrSiO4. (C) 2003 Editions scientifiques et medicales Elsevier SAS. All rights reserved.