UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations

Atomic structural modification and defect processes of fused silica resulting from UV-laser irradiation are studied by a combination of molecular dynamics (MD) simulations and the Reactive Force Field (ReaxFF). Bond state transitions by laser excitation are modeled as the result of localized recoils during energy deposition. Computations of pair distribution functions and bond angle distributions of the irradiated structure reveal that fused silica undergoes significant changes in terms of Si-O, Si-Si pair distances and Si-O-Si bond angles, which are attributed to the formation of silicon and oxygen coordination defects. It is found that nonbridging oxygen is responsible for the decreased Si-O bond length, while laser-induced five-coordinated silicon leads to small Si-O-Si bond angles in 2-membered rings.