STRUCTURE OF NONCRYSTALLINE 2MEO.SIO2 OXIDES

Atomic models of amorphous and liquid oxides of the homologous series 2MeO . SiO2 (Me = Mg, Ca, Ba, Fe), containing approximately 500 ions in the main cube with periodic boundary conditions, have been constructed by the methods of continuous static relaxation and molecular dynamics. The structural and thermodynamic properties of the oxides at T = 0 and 2000 K and their dependence on the size of Me2+ ion have been analysed. It has been found that the structure of oxide on a change from Mg to Ca is rearranged which is associated with a change of radius of Me2+ ion. The polymerization constants of the polymer theory of slags have been calculated. The activity of MeO oxide is not equal to the ionic fraction of ''free O2- ions''.