COMPUTER-SIMULATION OF THE ELECTRICAL-CONDUCTIVITY OF CAO-SIO2 MELTS

A technique for modeling the electrical conductivity of ionic melts vi a molecular dynamics simulations was used to study ionic transport in an electric field at 2000 K for CaO-SiO2 oxides with 0, 33.3, 50, 66.7 , 80, and 100 mol % CaO. The model system included about 500 ions in a cubic box with periodic boundary conditions. Coulomb interactions wer e evaluated by the Ewald-Ansen method. For melts with kappa>50 S/m, th e calculated conductivity agrees well with experimental data. In a wea k electric field, silicon ions are entrained by surrounding oxygen ion s and make a negative contribution to conductivity. This result is in line with the opinion that silicates contain fairly stable complex ion s SiO44-.