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Quantization of crack speeds in dynamic fracture of silicon: Multiparadigm ReaxFF modeling

Published online by Cambridge University Press:  01 February 2011

Harvey Tang ,
Janet Rye ,
Markus J. Buehler ,
Adri van Duin  and
William A. Goddard III
Harvey Tang
Affiliation:
Department of Aeronautics and Astronautics, Massachusetts Institute of Technology, Cambridge, 02139
Janet Rye
Affiliation:
janetryu@MIT.EDU, Massachusetts Institute of Technology, Materials Science and Engrg., Cambridge, 02139, United States
Markus J. Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, Civil and Environmental Engrg., 77 Mass. Ave Room 1-272, Cambridge, MA, 02139, United States, 617 452 2750
Adri van Duin
Affiliation:
duin@caltech.edu, California Institute of Technology, Division of Chemistry and Chemical Engineering, Pasadena, 91125, United States
William A. Goddard III
Affiliation:
wag@wag.caltech.edu, California Institute of Technology, Division of Chemistry and Chemical Engineering, Pasadena, 91125, United States
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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 about 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. This model has been successfully used to study crack dynamics in silicon, capable of reproducing key experimental results such as orientation dependence of crack dynamics (Buehler et al., Phys. Rev. Lett., 2006). In this article, we focus on crack speeds as a function of loading and crack propagation mechanisms. We find that the steady state crack speed does not increase continuously with applied load, but instead jumps to a finite value immediately after the critical load, followed by a regime of slow increase. Our results quantitatively reproduce experimental observations of crack speeds during fracture in silicon along the (111) planes, confirming the existence of lattice trapping effects. We observe similar effects in the (110) crack direction.

Keywords

Sifracturereactivity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 910: Symposium A – Amorphous and Polycrystalline Thin-Film Silicon Science and Technology – 2006 , 2006 , 0910-A06-07
Copyright
Copyright © Materials Research Society 2006

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