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 (1988), "New empirical approach for the structure and energy of covalent systems", Physical Review B, 37(12), 6991-7000. DOI: 10.1103/physrevb.37.6991.
Abstract: Empirical interatomic potentials permit the calculation of structural properties and energetics of complex systems. A new approach for constructing such potentials, by explicitly incorporating the dependence of bond order on local environment, permits an improved description of covalent materials. In particular, a new potential for silicon is presented, along with results of extensive tests which suggest that this potential provides a rather realistic description of silicon. The limitations of the potential are discussed in detail.
Notes: This is Tersoff's Si(B) potential, which is the original parameterization of silicon using what is commonly referred to as the "Tersoff"-potential form.
See Computed Properties Notes: This file was created and verified by Lucas Hale. It has identical parameter values as the Si.tersoff file in the August 22, 2018 LAMMPS distribution. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on a parameter file with identical parameter values as 1988--Tersoff-J--Si-b--LAMMPS--ipr1. Link(s):