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Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field

Published online by Cambridge University Press:  26 February 2011

Markus J. Buehler ,
Adri C.T. van Duin  and
William A. Goddard III
Markus J. Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, CEE, 77 Mass. Ave Room 1-272, Cambridge, MA, 02139, United States, 626 628 4087, 617 258-6775
Adri C.T. van Duin
Affiliation:
duin@wag.caltech.edu, California Institute of Technology
William A. Goddard III
Affiliation:
wag@wag.caltech.edu, California Institute of Technology
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Abstract

We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for ∼3,000 atoms near the crack tip while the other 100,000 atoms of the model system are described with a simple nonreactive force field. The ReaxFF is completely derived from quantum mechanical calculations of simple silicon systems without any empirical parameters. Our results reproduce experimental observations of fracture in silicon including details of crack dynamics for loading in the [110] orientations, such as dynamical instabilities with increasing crack velocity. We also observe formation of secondary microcracks ahead of the moving mother crack. We conclude with a study of Si(bulk)-O2 systems, showing that Si becomes more brittle in oxygen environments, as known from experiment.

Keywords

Sifracturechemical reaction
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 904: Symposium BB – Mechanisms of Mechanical Deformation in Brittle Materials , 2005 , 0904-BB04-28
Copyright
Copyright © Materials Research Society 2006

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