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We report a novel multi-paradigm multi-scale approach based on a combination of the first principles ReaxFF force field with an empirical Tersoff potential. Our hybrid multi-scale simulation model is computationally efficient and capable of treating thousands of atoms with QM accuracy, extending our ability to simulate the dynamical behavior of a wider range of chemically complex materials such as silicon, silica and metal-organic compounds. It is implemented in the Python based Computational Materials Design Facility (CMDF). We exemplify our method in a study focused on a systematic comparison of the fracture dynamics in silicon under mode II shear versus mode I tensile loading. We find that the mode II crack tends to branch at an angle of approximately 45 degrees once the crack speed approaches 38% of the Rayleigh-wave speed. In contrast, the mode I crack continuously propagates in the direction of the initial crack, and only makes a slight change of direction towards 10 degrees once fracture instabilities occur. Our results reveal fundamental differences of fracture dynamics under mode I versus mode II loading.

Multi-Paradigm Modeling of Fracture of a Silicon Single Crystal under Mode II Shear Loading