Multiparadigm modeling of dynamical crack propagation in silicon using a 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 several thousand atoms near the crack tip, while more than 100,000 atoms are described with a nonreactive force field. 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 changes in crack dynamics for different crack orientations.