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

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

2002-10-17

arxiv.org/abs/cond-mat/0210366v4

J. Phys. Soc. Jpn, vol. 72, No.10, 2429-2432 (2003)

Physics

Condensed Matter

Materials Science

10 pages, 4 figures

Scientific paper

10.1143/JPSJ.72.2429

A hybrid scheme between large-scale electronic structure calculations is developed 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 structures are formed in larger systems, which is understood as the beginning of a crossover between nanoscale and macroscale samples.

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