A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses

MY Wang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 498, 294-304 (2018).

DOI: 10.1016/j.noncrysol.2018.04.063

Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential that shows a good transferability over a wide range of borosilicate glasses ranging from pure silicate to pure borate end members while relying on a simple formulation and a constant set of energy parameters. In particular, we show that our new potential accurately predicts the compositional dependence of the average coordination number of boron atoms, glass density, overall short-range and medium-range order structure, and shear viscosity values for several borosilicate glasses and liquids. This suggests that our new potential could be used to gain new insights into the structure of a variety of advanced borosilicate glasses to help elucidate composition-structure- property relationships including in complex nuclear waste immobilization glasses.

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