Molecular dynamics refinement of topologically generated reconstructions of simulated irradiation cascades in silica networks

Silica irradiation cascade structures, simulated using topological modeling approaches, have been refined using molecular dynamics simulation techniques. Major structural reconstruction was observed when silica is equilibrated in this way at and above a glass transition temperature. Below the glass transition, irradiated cascades were found to have largely retained their original topological structures, and in this way several fully connected metastable silicas with substantially different medium-range structures were obtained. Analysis of these structures further revealed that their total correlation functions were remarkably insensitive to changes in their medium-range ring complement. Information in the first sharp diffraction peak (FSDP) is shown instead to provide some insight into the topologies of irradiated silicas.