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: K.W. Jacobsen, J.K. Norskov, and M.J. Puska (1987), "Interatomic interactions in the effective-medium theory", Physical Review B35(14), 7423-7442. DOI: 10.1103/physrevb.35.7423.
Abstract: An expression is derived for the total energy of a system of interacting atoms based on an ansatz for the total electron density of the system as a superposition of atom densities taken from calculations for the atoms embedded in a homogeneous electron gas. This leads to an expression for the interaction energy in terms of the embedding energy of the atoms in a homogeneous electron gas, and corrections accounting, for instance, for the d-d hybridization in the transition metals. The density of the homogeneous electron gas is chosen as the average of the density from the surrounding atoms. Due to the variational property of the total-energy functional, the errors in the interaction energy are second order in the deviation of the ansatz density from the true ground-state value. The applicability of the approach is illustrated by calculations of the cohesive properties of some simple metals and all the 3d transition metals. The interaction energy can be expressed in a form simple enough to allow calculations for low-symmetry systems and is very well suited for simulations of time-dependent and finite-temperature problems. Preliminary results for the phonon-dispersion relations and the surface energies and relaxations for Al are used to illustrate the versatility of the approach. The division of the total energy into a density-dependent part, an electrostatic "pair-potential" part, and a hybridization part provides a very simple way of understanding a number of these phenomena.
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the Al_jnp.eam file from the LAMMPS potentials folder dated 2007-06-11. Link(s):