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Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field

Buehler, Markus J. and van Duin, Adri C. T. and Goddard, William A., III (2006) Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. Physical Review Letters, 96 (9). Art. No. 095505. ISSN 0031-9007. doi:10.1103/PhysRevLett.96.095505.

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We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several thousand atoms near the crack tip, while more than 100 000 atoms are described with a nonreactive force field. 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 changes in crack dynamics for different crack orientations.

Item Type:Article
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URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 The American Physical Society. Received 17 August 2005; published 10 March 2006. The CMDF development was supported by DARPA and completed with funding from DARPA PROM (C. Schwartz and S. Wax) with support from the Caltech DOE-ASC program. The facilities were supported by DURIP-ONR/ARO. Development of ReaxFF was supported by NSF-ITR (DMR-0427177) and DARPA-ONR (J. Goldwasser). Approved for Public Release, Distr. Unltd. (DARPA Distr. Stat. "A").
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:silicon; microcracks; elemental semiconductors
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Issue or Number:9
Record Number:CaltechAUTHORS:BUEprl06
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3775
Deposited By: Tony Diaz
Deposited On:10 Jul 2006
Last Modified:08 Nov 2021 20:12

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