MD refinement of topologically simulated irradiation cascades in silica

摘要

Refinement of several topologically generated displacement cascades in silica has been conducted using molecular dynamics (MD) simulation. Several metastable amorphous silicas with substantially different medium-range order (as characterized by ring topologies) were obtained. However, their total correlation functions were found scarcely distinguishable. Major structural reconstruction was observed when the refinement took place above a glass transition temperature, below which the cascades largely retained their original topological ring structures. Attempts are made to correlate topological ring distributions with the first sharp diffraction peak, which may in turn provide some insight into the medium range structures of irradiated silicas.