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ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems

van Duin, Adri C. T. and Strachan, Alejandro and Stewman, Shannon and Zhang, Qingsong and Xu, Xin and Goddard, William A., III (2003) ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems. Journal of Physical Chemistry A, 107 (19). pp. 3803-3811. ISSN 1089-5639. doi:10.1021/jp0276303.

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To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFF_(SiO), reactive force field. The parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters and on the equations of state for condensed phases of Si and SiO_2 from QC. We expect that ReaxFF_(SiO) will allow accurate dynamical simulations of bond breaking processes in large silicon and silicon oxide systems. ReaxFF_(SiO) is based closely on the potential functions of the ReaxFF_(CH) reactive force field for hydrocarbons, so that it should also be useful for describing reactions of organics with Si and SiO_2 systems.

Item Type:Article
Related URLs:
URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Strachan, Alejandro0000-0002-4174-9750
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2003 American Chemical Society. Received 5 December 2002. Published online 23 April 2003. Published in print 1 May 2003. This research was supported by a Royal Society Fellowship (ACTvD) and by support from Seiko-Epson (Mr. Uehara and Dr. Miyata). The facilities of the MSC used in this work are supported by grants from DOE-ASCI, ARO/DURIP, ARO/MURI, NIH, NSF, Chevron, Beckman Institute, 3M, Dow Chemical, Avery-Dennison, and Asahi Chemical.
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:19
Record Number:CaltechAUTHORS:20170630-130928587
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Official Citation:ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems Adri C. T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, and William A. Goddard, III The Journal of Physical Chemistry A 2003 107 (19), 3803-3811 DOI: 10.1021/jp0276303
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78734
Deposited By: Ruth Sustaita
Deposited On:30 Jun 2017 20:44
Last Modified:15 Nov 2021 17:42

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