Systematic approach to thermophysical and mechanical properties of SiO2-B2O3-Na2O glasses using molecular dynamics simulations

MBM Toulou and PCM Fossati and CL Rountree, JOURNAL OF NON-CRYSTALLINE SOLIDS, 603, 122099 (2023).

DOI: 10.1016/j.jnoncrysol.2022.122099

Sodium borosilicate glasses are important for many industrial applications. Optimizing a wide range of physical, thermodynamic and mechanical properties is necessary to ensure their best performance in each use. Nevertheless, most literature, whether it be experimental or simulations, focuses on specific compositions and a comprehensive view of the glasses' properties remain rare. Recently, the development of complex interatomic empirical potentials modeling simultaneously multiple oxides makes way for capturing various thermophysical properties. Hence, it is now timely for a systematic approach to consider large numbers of different chemical compositions. This work concerns molecular dynamics simulations based on two simple and reliable empirical potentials. These simulations provide thermophysical and mechanical properties including density, enthalpy of mixing, and elastic moduli over the complete glass-forming SiO2-B2O3-Na2O composition range. The enthalpy of mixing is of particular interest, as it is rarely studied, yet it is critical to understand the thermodynamical properties of SBN glasses.

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