Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study

The compositional dependence of the first sharp diffraction peaks (FSDPs) of lithium, sodium and potassium silicate glasses were studied by calculating the neutron static structure factors. The advantage of using molecular dynamics simulations is that the contributions of partial structure factors to the FSDPs can be easily determined and provides the basis for detailed analysis. Examination of the correlations of the FSDP with the short and medium range structure reveal that the position and the shape of FSDP strongly depend on the type and concentration of alkali oxide in alkali silicate glasses. The characteristic repeating distances and the characteristic correlation lengths both decrease with increasing alkali oxide concentration indicating a decrease in the intermediate range order. In the lithium silicate glasses, the characteristic correlation length increases with lithium oxide concentration that is anomalous in that the trend is opposite to the other alkali silicate glasses. This anomaly is explained by the high field strength of lithium ions that increases the intermediate range order of the silicon oxygen network. (c) 2006 Published by Elsevier B.V.