Molecular Dynamics Simulations of Radiation-Induced Defects in Crystalline Silica

This work investigates radiation damage in quartz silica using molecular dynamics (MD) simulations. The primary knock-on atom (PKA) induced cascades use the BKS potential, smoothly splined to the ZBL potential at short distances. Calculated are the total production of interstitials and vacancies by an oxygen PKA of various energies up to 1 keV. In addition, this work investigated the effect of the potential cutoff on the threshold displacement energy (TDE) and the induced radiation damage. The TDE, which depends on the user specified cutoff, could affect the results in excess of 30%. The short cutoff results are compared to prior published work for crystalline silica.