THE STRUCTURE SIMULATION AND THE DIFFUSION COEFFICIENTS CALCULATION FOR GLASSES (X)NA2O – (1-X)GEO2 BY MOLECULAR DYNAMICS
The alkali-germanate glasses with different content of sodium oxide (from 0 to 50%) structure simulation was carried out by molecular dynamics. The structural properties and structure of the investigated alkali-germanate glasses was determined. The structural analysis of the obtained models showed that the average coordination number of germanium ions passes through a maximum with increasing content of sodium oxide in the glass. This change in coordination number associated with the reorganization of the structural units of germanium when the content of alkali oxide changed. We calculated the diffusion coefficients for ions of germanium, sodium and oxygen for the considered compositions of glass. The analysis of the diffusion data and particle displacement data was carried out.