A set of potentials for molecular simulation of silicon and zirconium oxides

Vladimir. K. Golubev( gol-AT-socc-DOT-ru.gif )
Molecular Dynamics Group, Sarov Open Computer Center, 53 Zernov St., Sarov, 607190 Russia.

As is well known, the silicon oxide SiO2 is the main gate dielectric material for CMOS technology. The zirconium oxide ZrO2 is one of the most perspective alternative materials for this technology too. That may be also said about their pseudo-binary system such as zircon ZrO2:SiO2. In the work a set of potentials has been obtained for different polymorphs of the both oxides and for their composition.

The structural and elastic properties of all main silica and zirconia polymorphs were used for fitting potential parameters. For silica they were and quartz, and cristobalite, and tridymite, stishovite, coesite and keatite. For zirconia they were baddeleyite, tetragonal and cubic forms. The properties of zircon were used for fitting too. The experimental data on influence of pressure and temperature on the structure of the studied substances were used. The method of fitting with the charge equilibration approach introduced into the GULP code was utilized. The Morse and Buckingham variable-charge interatomic potentials were selected for fitting. The precise sets of parameters were obtained for all forms. The common sets for describing all silica and zirconia polimorphs were obtained too. They were quite transferable, but their accuracies for describing some forms were not quite good. Some examples on the use of obtained sets of parameters have been presented such as the calculations of structure defects and phase transitions. The comparison with the results obtained using other interatomic potentials has been made.