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

作者：Wang Mengyi; Krishnan N M Anoop; Wang Bu; Smedskjaer Morten M; Mauro John C; Bauchy Mathieu^*

来源：Journal of Non-Crystalline Solids, 2018, 498: 294-304.

DOI：10.1016/j.noncrysol.2018.04.063

• Empirical potential
• Molecular dynamics
• Borosilicate glasses
• Structure
• Viscosity

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.

• 出版日期2018-10-15