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ReaxFFSiO 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.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Cited by
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationHan, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A. (2009) · Chemical Society Reviews · doi:10.1039/b802430h · Cited by 594
A reactive molecular dynamics simulation of the silica-water interface
Fogarty, J. C., Aktulga, H. M., Grama, A. Y., van Duin, A. C. T., & Pandit, S. A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3407433 · Cited by 554
Self-citationWater Formation on Pt and Pt‐based Alloys: A Theoretical Description of a Catalytic Reaction
Jacob, T., & Goddard, W. A. (2006) · ChemPhysChem · doi:10.1002/cphc.200500613 · Cited by 115
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Metadata
- Authors
- van Duin, A. C. T., Strachan, A., Stewman, S., Zhang, Q., Xu, X., & Goddard, W. A.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-04-23
- Volume
- 107
- Issue
- 19
- Pages
- 3803-3811
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2144503549
- Cited by
- 1,011
- References
- 2
- FWCI
- 9.32
- Type
- journal article
- Language
- en
- Open access
- closed
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- van Duin, A. C. T., Strachan, A., Stewman, S., Zhang, Q., Xu, X., & Goddard, W. A. (2003). ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp0276303
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