Molecular Dynamics Analysis of the Effect of Laser and Defects on the Micro-Structure of Fused Silica

摘要

In this work, the classic molecular dynamics simulations are employed to investigate the atomic structural modification of fused silica with defects as laser irradiation. The dynamics evolution of the atomic structure of fused silica is modeled during energy deposition. The structure parameters such as pair distribution functions(PDFs), bond angle distributions(BADs), and the coordination number are given. The calculated results reveal that fused silica undergoes significant changes in terms of Si-O, Si-Si, and O-O bond lengths, Si-O-Si and O-Si-O bond angles, and the Si and O coordination numbers during laser irradiation. The effects of different surface defects on the microstructure of fused silica are discussed too. The simulation results of molecular dynamics may help to understand the role of defects in the radiation effect of fused silica.