A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses

摘要

Despite their practical importance, atomistic modeling of B2O3 containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (similar to 20) of sodium borosilicate glasses with constant K (ratio of [SiO2]/[B2O3]) =2 and varying R (ratio of [Na2O]/[B2O3] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment was established on the basis of the shortand medium-range structure features, such as boron N-4 values, total correlation functions, bond angle distribution, oxygen speciation, and mechanical properties using experimental or well-established models as criteria. This work provides insights on the choices of empirical potentials for MD simulations of borosilicate glasses and gives directions of future potential development and refining.