Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
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), "Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon", Physical Review Letters61(25), 2879-2882. DOI: 10.1103/physrevlett.61.2879.
Abstract: An empirical interatomic potential is introduced, which gives a convenient and relatively accurate description of the structural properties and energetics of carbon, including elastic properties, phonons, polytypes, and defects and migration barriers in diamond and graphite. The potential is applied to study amorphous carbon formed in three different ways. Two resulting structures are similar to experimental a−C, but another more diamondlike form has essentially identical energy. The liquid is also found to have unexpected properties.
This page displays computed properties for the Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 implementation of the 1988--Tersoff-J--C potential. Computed values for other implementations can be seen by clicking on the links below: