Predicting the Fracture Propensity of Amorphous Silica Using Molecular Dynamics Simulations and Machine Learning

Abstract

Amorphous silica (a-SiO2) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of a-SiO2 and their effects on ductility and fracture is seldom explored. Here, we combine large-scale molecular dynamics simulations and machine learning methods to examine the molecular deformations and fracture mechanisms of a-SiO2. By quenching at high pressures, we demonstrate that densifying a-SiO2 increases the ductility and toughness. Through theoretical analysis and simulation results, we find that changes in local bonding topologies greatly facilitate energy dissipation during plastic deformation, particularly if the coordination numbers decrease. The appearance of fracture can then be accurately located based on the spatial distribution of the atoms. We further observe that the static unstrained structure encodes the propensity for local atomic coordination to change during applied strain, hence a distinct connection can be made between the initial atomic configurations before loading and the final far-from-equilibrium atomic configurations upon fracture. These results are essential for understanding how atomic arrangements strongly influence the mechanical properties and structural features in amorphous solids and will be useful in atomistic design of functional materials.