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.
https://resolver.caltech.edu/CaltechAUTHORS:BUEprl06
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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 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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| 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"). |
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| Funders: | | Funding Agency | Grant Number |
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| Defense Advanced Research Projects Agency (DARPA) | UNSPECIFIED | | Department of Energy (DOE) | UNSPECIFIED | | Office of Naval Research (ONR) | UNSPECIFIED | | Army Research Office (ARO) | UNSPECIFIED | | NSF | DMR-0427177 |
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| Subject Keywords: | silicon; microcracks; elemental semiconductors |
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| Other Numbering System: | | Other Numbering System Name | Other Numbering System ID |
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| WAG | 0654 |
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| Issue or Number: | 9 |
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| DOI: | 10.1103/PhysRevLett.96.095505 |
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| Record Number: | CaltechAUTHORS:BUEprl06 |
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| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:BUEprl06 |
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| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. |
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| ID Code: | 3775 |
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| Collection: | CaltechAUTHORS |
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| Deposited By: |
Tony Diaz
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| Deposited On: | 10 Jul 2006 |
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| Last Modified: | 08 Nov 2021 20:12 |
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