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: G.P. Purja Pun, and Y. Mishin (2017), "Optimized interatomic potential for silicon and its application to thermal stability of silicene", Physical Review B, 95(22), 224103. DOI: 10.1103/physrevb.95.224103.
Abstract: An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and energies, surface energies and reconstructions, thermal expansion, melting temperature, and other properties. The proposed potential is compared with three other potentials from the literature. The potentials demonstrate reasonable agreement with first-principles binding energies of small Si clusters as well as single-layer and bilayer silicenes. The four potentials are used to evaluate the thermal stability of free-standing silicenes in the form of nanoribbons, nanoflakes, and nanotubes. While single-layer silicene is found to be mechanically stable at zero Kelvin, it is predicted to become unstable and collapse at room temperature. By contrast, the bilayer silicene demonstrates a larger bending rigidity and remains stable at and even above room temperature. The results suggest that bilayer silicene might exist in a free-standing form at ambient conditions.
See Computed Properties Notes: This file was provided by Yuri Mishin (George Mason University) on 2 Nov. 2018. It is identical to the similarly named file in the August 22, 2018 LAMMPS distribution. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. The parameter file that this KIM potential is based on has slightly different values due to precision rounding than 2017--Purja-Pun-G-P--Si--LAMMPS--ipr1. Link(s):