2003 Volume 72 Issue 10 Pages 2429-2432
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 show how the fracture propagates anisotropically on the (001) plane and reconstructed surfaces appear with asymmetric dimers. Step structures are formed in larger systems, which is explained by the beginning of a crossover between nanoscale and macroscale samples.
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