Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses

Abstract

Network glass structures are commonly characterized by the network formers and their linkage but modifiers can also play an important role on various features of glass structures. In this work, we investigated the effect of cation field strength (CFS) of common modifier cations with large differences of CFS on the structures of aluminoborosilicate glasses by performing molecular dynamics (MD) simulations with recently developed potentials. It was found that modifier cations with higher CFS such as Mg²⁺ significantly reduced the fraction of fourfold coordinated boron, suggesting that the cations with higher field strength favor nonbridging oxygen generation in the silicate network and are less effective for charge compensation. The findings from our MD simulations are compared with the results from NMR and Raman spectroscopy studies in the literature as well as those from other MD simulations. Insights of the CFS effect on glass structures and the structural role of Mg²⁺ ions are gained from these simulations results and related discussions.