Distinct deformation mechanisms of silicate glasses under nanoindentation: The critical role of structure

Abstract

We use large-scale molecular dynamics simulations to investigate the indentation response of three silica-based glasses with varying compositional complexities. Our primary goal is to clarify the roles of the typical network-modifying species, namely, sodium, and the secondary network-forming species, namely, boron, in influencing the mechanical behavior of the glasses under localized stress. The distinct mechanical responses of the glasses are linked to structural features such as bond strength, network connectivity, and atomic packing density. The enhanced nanoscale ductility of sodium silicate and sodium borosilicate glasses, compared to silica, is attributed to the structural flexibility induced by Na atoms, which depolymerize the network, and by B species in mixed coordination. We also find that shear flow, driven by network flexibility, is the dominant deformation mechanism in the sodium silicate and sodium borosilicate glasses, while densification dominates in silica due to its low packing density. The evolution of short-to-intermediate-range structures is responsible for the distinct deformation behaviors of the glasses. These results highlight the critical role of structure in determining the deformation mechanisms of silicate glasses under sharp contact loads, providing insights for improving the mechanical performance of these materials.