2002/10/31 by Takeo Hoshi, Takeo Fujiwara
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1143/jpsj.72.2429
published as J. Phys. Soc. Jpn, vol. 72, No.10, 2429-2432 (2003) · 10 pages, 4 figures
arxiv created 2003/07/10 · arxiv updated 2009/11/30
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.