Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field

We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for ∼3,000 atoms near the crack tip while the other 100,000 atoms of the model system are described with a simple nonreactive force field. The ReaxFF is completely derived from quantum mechanical calculations of simple silicon systems without any empirical parameters. Our results reproduce experimental observations of fracture in silicon including details of crack dynamics for loading in the [110] orientations, such as dynamical instabilities with increasing crack velocity. We also observe formation of secondary microcracks ahead of the moving mother crack. We conclude with a study of Si(bulk)-O₂ systems, showing that Si becomes more brittle in oxygen environments, as known from experiment.