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Multiscale Simulations of Brittle Fracture and the Quantum-Mechanical Nature of Bonding in Silicon

Published online by Cambridge University Press:  21 March 2011

N. Bernstein  and
D. Hess
N. Bernstein
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, USA
D. Hess
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, USA
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Abstract

We simulate the microscopic details of brittle fracture in silicon by dynamically coupling empirical-potential molecular dynamics of a strained sample to a quantum-mechanical description of interatomic bonding at the crack tip. Our simulations show brittle fracture at loads comparable to experiment, in contrast with empirical potential simulations that show only ductile crack propagation at much higher loading. While the ductility of the empirical potentials can be attributed to their short range, it is unclear whether the increased range of the tight-binding description is sufficient to explain its brittle behavior. Using the multiscale method we show that at a temperature of 1100 K, but not at 900 K, a dislocation is sometimes nucleated when the crack tip impinges on a vacancy. While this result is too limited in length and time scales to directly correspond to experimental observations, it is suggestive of the experimentally observed brittle to ductile transition.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000 , Z2.7.1
Copyright
Copyright © Materials Research Society 2001

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