A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses

TL;DR

This paper introduces a new empirical interatomic potential for borosilicate glasses that accurately predicts structural and physical properties across a wide composition range, facilitating advanced simulations.

Contribution

The authors develop a simple, transferable interatomic potential that reliably models borosilicate glasses with consistent parameters, improving simulation accuracy.

Findings

Accurately predicts boron coordination numbers

Replicates glass density and structural order

Matches shear viscosity across compositions

Abstract

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.