Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: J. Tersoff (1990), "Carbon defects and defect reactions in silicon", Physical Review Letters, 64(15), 1757-1760. DOI: 10.1103/physrevlett.64.1757.
Abstract: The energies of carbon defects in silicon are calculated, using an empirical classical potential, and used to infer defect properties and reactions. Substitutional carbon is found to react with silicon interstitials, with the carbon "kicked out" to form a (100) split interstitial. This interstitial can in turn bind to a second substitutional carbon, relieving stress, in three configurations with similar energies. The results here accord well with a variety of experimental data, including defect structures, activation energies for defect motion, and coupling to strain. A discrepancy with the accepted values for carbon solubility in silicon suggests a reinterpretation of the experimental data.
Notes: This parameterization focused on studying C interstitials in bulk Si. It has a sharp cutoff not suited for unconstrained simulations.
See Computed Properties Notes: This file was created and verified by Lucas Hale. The parameter values are comparable to the SiC_1990.tersoff file in the August 22, 2018 LAMMPS distribution, with this file having higher numerical precision for the derived mixing parameters. File(s):