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J. Phys. Soc. Jpn. 72 (2003) pp. 2429-2432  |Next Article|  |Table of Contents|
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Dynamical Brittle Fractures of Nanocrystalline Silicon using Large-Scale Electronic Structure Calculations

Takeo Hoshi and Takeo Fujiwara

Department of Applied Physics, University of Tokyo, Bunkyo-ku, Tokyo 113-8656

(Received March 25, 2003)

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. ©2003 The Physical Society of Japan

KEYWORDS: hybrid scheme between order-N electronic structure calculations, molecular dynamics, brittle fracture, nanocrystalline silicon, surface reconstruction process, step structure
URL: http://jpsj.ipap.jp/link?JPSJ/72/2429/
DOI: 10.1143/JPSJ.72.2429


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References | Citing Articles (10)

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