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

MI Tuheen and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120413 (2021).

DOI: 10.1016/j.jnoncrysol.2020.120413

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.

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