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Quantization of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF Modeling

Tang, Harvey and Rye, Janet and Buehler, Markus J. and van Duin, Adri and Goddard, William A., III (2007) Quantization of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF Modeling. In: Amorphous and Polycrystalline Thin-Film Silicon Science and Technology. Materials Research Society Symposia Proceedings . No.910. Materials Research Society , pp. 149-154. ISBN 978-1-55899-866-7. https://resolver.caltech.edu/CaltechAUTHORS:20101101-080015365

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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.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
http://www.mrs.org/s_mrs/sec.asp?CID=7998&DID=191827&css=printPublisherArticle
ORCID:
AuthorORCID
van Duin, Adri0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 Materials Research Society. HT and JR acknowledge support from MIT’s UROP program. MJB acknowledges support from the MIT’s CEE department. We thank Dr. C. Schwartz and S. Wax of DARPA for encouraging this development by funding first a special CMDF project and then the CMDF part of the DARPA-PROM project. Additional funding for this project was provided by DOE-ASC and NSF-ITR.
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Massachusetts Institute of Technology (MIT)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFUNSPECIFIED
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MRS Paper0910-A06-07
Series Name:Materials Research Society Symposia Proceedings
Issue or Number:910
Record Number:CaltechAUTHORS:20101101-080015365
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20101101-080015365
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20608
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:01 Nov 2010 17:01
Last Modified:03 Oct 2019 02:12

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