(528a) Density Functional Theory Study of the Hydrolysis of a Sodium Borosilicate Glass

Authors: 
Ford, D. C., Argonne National Laboratory
Zapol, P., Argonne National Laboratory
He, H., Valparaiso University
The long-term stability of nuclear waste glass forms is difficult to predict, and estimates rely on empirical information from natural analogs or accelerated tests. Models informed by first-principles calculations have the potential to improve the description of long-term behavior based on atomic-scale details. In this contribution, we present reaction barriers and energies for the hydrolysis of a model sodium borosilicate glass calculated from density functional theory considering acid, base, and neutral conditions. We discuss the roles of the glass composition and structure on glass stability in potential environmental conditions.