Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations

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A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10⁵ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction. We shows that the fracture propagates anisotropically on the (001) plane and reconstructed surfaces appear with asymmetric dimers. Step structures are formed in larger systems, which is understood as the beginning of a crossover between nanoscale and macroscale samples.