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.
@article{arxiv.1712.08267,
title = {A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses},
author = {Mengyi Wang and N. M. Anoop Krishnan and Bu Wang and Morten M. Smedskjaer and John C. Mauro and Mathieu Bauchy},
journal= {arXiv preprint arXiv:1712.08267},
year = {2018}
}