Redox state of Fe in glass using molecular dynamics technique with fluctuating charge model

Abstract

Redox state of Fe affects glass property and its control is very important in glass manufacturing process. Computational technique applicable to redox phenomenon in glass has been strongly wanted because experimental method is rather hard. It is experimentally known that Fe²⁺ shifts to Fe³⁺ in glass with increasing basicity. We report here how Fe redox state in soda-silicate glass responds to increasing Na₂O using recently developed fluc-q molecular dynamics method.