The roles of atomic-scale dynamics and structure in the brittle fracture of silica

We modeled the initiation of fracture in vitreous silica at various strain rates using molecular dynamics simulations. We avoided biasing the location for fracture initiation within the sample so that we could study the effects of dynamics and structure on determining the path to fracture, defined as the particular bonds that break during the course of fracture. We sought to show that the path to fracture would be primarily determined by the local variations in the structure of the vitreous phase at low strain rates, with diminished sensitivity on structural variations at higher strain rates. However, the results of our model indicate that the path to fracture is dependent not only on the initial structure of the system and the applied strain rate, but also on the initial phase of the thermal vibrations. This underscores the importance of atomic dynamics in determining the path to fracture in brittle materials and provides a justification for extending the analysis of fracture surfaces to the near-atomic scale