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Direct atomistic simulation of brittle-to-ductile transition in silicon single crystals

Published online by Cambridge University Press:  01 February 2011

Dipanjan Sen ,
Alan Cohen ,
Aidan P. Thompson ,
Adri Van Duin ,
William A. Goddard III  and
Markus J Buehler
Dipanjan Sen
Affiliation:
dsen@mit.edu, Massachusetts Institute of Technology, Materials Science and Engineering, Cambridge, Massachusetts, United States
Alan Cohen
Affiliation:
alan.mit@gmail.com, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States
Aidan P. Thompson
Affiliation:
athomps@sandia.gov, Sandia National Lab, Albuquerque, New Mexico, United States
Adri Van Duin
Affiliation:
acv13@psu.edu, Penn State, College Park, Pennsylvania, United States
William A. Goddard III
Affiliation:
wag@wag.caltech.edu, Caltech, Chemistry and Chemical Engineering, Pasadena, California, United States
Markus J Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, 77 Mass. Ave, Room 1-235A&B, Cambridge, Massachusetts, 02139, United States
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Abstract

Silicon is an important material not only for semiconductor applications, but also for the development of novel bioinspired and biomimicking materials and structures or drug delivery systems in the context of nanomedicine. For these applications, a thorough understanding of the fracture behavior of the material is critical. In this paper we address this issue by investigating a fundamental issue of the mechanical properties of silicon, its behavior under extreme mechanical loading. Earlier experimental work has shown that at low temperatures, silicon is a brittle material that fractures catastrophically like glass once the applied load exceeds a threshold value. At elevated temperatures, however, the behavior of silicon is ductile. This brittle-to-ductile transition (BDT) has been observed in many experimental studies of single crystals of silicon. However, the mechanisms that lead to this change in behavior remain questionable, and the atomic-scale phenomena are unknown. Here we report for the first time the direct atomistic simulation of the nucleation of dislocations from a crack tip in silicon only due to an increase of the temperature, using large-scale atomistic simulation with the first principles based ReaxFF force field. By raising the temperature in a computational experiment with otherwise identical boundary conditions, we show that the material response changes from brittle cracking to emission of a dislocation at the crack tip, representing evidence for a potential mechanisms of dislocation mediated ductility in silicon.

Keywords

biomaterialSifracture
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1272: Symposia KK/LL/NN/OO/PP – Integrated Miniaturized Materials-From Self-Assembly to Device Integration , 2010 , 1272-PP04-13
Copyright
Copyright © Materials Research Society 2010

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