ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems
Abstract
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.
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.Additional details
- Eprint ID
- 78734
- DOI
- 10.1021/jp0276303
- Resolver ID
- CaltechAUTHORS:20170630-130928587
- Royal Society
- Seiko-Epson
- Department of Energy (DOE)
- Army Research Office (ARO)
- NIH
- NSF
- Chevron
- Caltech Beckman Institute
- 3M
- Dow Chemical
- Avery-Dennison
- Asahi Chemical
- Created
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2017-06-30Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field