COMPUTER-SIMULATION OF THE STRUCTURE OF NONCRYSTALLINE OXIDES OF THE ME(2)O(3)CENTER-DOT-SIO2 HOMOLOGOUS SERIES

A series of computer models of Me(2)O(3)SiO(2) oxides was constructed, differing from one another by the size of Me(3+) ions. The model contained 496 ions in the basic cube with periodic boundary conditions. Born-Mayer's pair potentials were used in the study. The characteristics of the structure of these oxides, in the general, depend smoothly on the size of Me(3+) ions, and there are no sharp structural changes in the liquid and amorphous oxides. With increasing size of Me(2+) ions, the coordination number of Me-O increases continuously from 2.78 to 5.75 and the coordination of O2- ions around an Me(3+) ion changes from almost planar trigonal to roughly octahedral. The topological characteristics of complex oxides and of the corresponding simple Me(2)O(3) oxides are analyzed. The possibility of application of the polymeric theory of slags is also considered.