New interaction potentials for borate glasses with mixed network formers

TL;DR

This paper develops new interaction potentials for borate glasses with mixed network formers, enabling accurate modeling of their structural and mechanical properties across various compositions.

Contribution

It introduces a novel optimization scheme incorporating boron into effective potentials, validated against experimental and ab initio data for diverse borate glasses.

Findings

Accurately reproduces structure and properties of binary alkali borates

Demonstrates transferability to boroaluminate and borosilicate glasses

Validates potentials against experimental and simulation data

Abstract

We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by ab initio molecular dynamics simulations, and density, coordination and elastic modulus of glass at room temperature from experiments. The new interaction potentials are shown to reproduce reliably the structure, coordination and mechanical properties over a wide range of compositions for binary alkali borates. Furthermore, the transferability of these new interaction parameters allows mixing to reliably reproduce properties of various boroaluminate and borosilicate glasses.