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

摘要

A hybrid scheme between large-scale electronic structure calculations isdeveloped and applied to nanocrystalline silicon with more than 10$^5$ 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 structuresare formed in larger systems, which is understood as the beginning of acrossover between nanoscale and macroscale samples.