Radiation damage studies of borosilicate glass

Abstract

Borosilicate glass is one of the main materials used for the encapsulation of high level nuclear waste. It is therefore important to understand the effects of irradiation on this material. Classical Molecular Dynamics (MD) is a well established tool for investigating the effects of collision cascades induced by alpha particle decay but although there has been much work regarding cascades in crystals, there has been little work on glass materials. A main aim of this work is therefore to undertake such an investigation in borosilicate glass. The thesis contains the methodology and simulation techniques used in this investigation together with results and conclusions. As a first step existing fixed charge models from the literature were tested to determine the predicted structural and mechanical properties of the borosilicate glass. Fixed charge potentials were used to model crystalline and amorphous SiO2 and borosilicate glass containing 70 mol % SiO2 and 30 mol % B2O3. [Continues.]