Ab Initio Modeling of the Glass Transition

The properties of a glass depend strongly on both its composition and its thermal history. Prediction of glass properties from fundamental physics is

especially difficult given the nonequilibrium nature of the glassy state and the slow relaxation times involved in the glass transition process. This proposal will use the INCITE resources to calculate the glass transition range behavior for silica and multicomponent silicate glasses. This project will enable the accurate computation of glass properties, accounting for both composition and thermal history, allowing for a significant savings in the research and development of new glass compositions and thermal processing cycles.