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: B.-J. Lee, and J.W. Lee (2005), "A modified embedded atom method interatomic potential for carbon", Calphad, 29(1), 7-16. DOI: 10.1016/j.calphad.2005.02.003.
Abstract: A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential, it can also reproduce the physical properties of graphite and amorphous carbon reasonably well. The applicability of the present potential to atomistic approaches on carbon nanotubes and fullerenes is also shown. The potential has the same formalism as previously developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal–carbon alloy systems.