Molecular dynamics simulation of displacement cascades in matrix of french light water reactor waste containment glass

Abstract

A simplified nuclear glass containing the major elements of the French light water reactor containment glass was prepared from a molecular dynamics standpoint using Born-Mayer-Hugins potentials. Accelerating an atom in the simulation cell with an energy below 1.5 keV was the first step in addressing the problem of ballistic damage induced along the path of a recoil nucleus in the glass. Among the observations made for these simulations, it was noted that displaced alkali metal atoms were found around the periphery of the damage zone, that collective displacements occurred in the glass network and were in fact more energy-effective than individual displacements. Finally, a phenomenon of general reduction of network connectivity in the damage zones was revealed.