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: G.J. Ackland, and R. Thetford (1987), "An improved N-body semi-empirical model for body-centred cubic transition metals", Philosophical Magazine A56(1), 15-30. DOI: 10.1080/01418618708204464.
Abstract: The recently published semi-empirical potentials of Finnis and Sinclair for the metals V, Nb, Ta, Mo and W appear to give unphysical results for properties involving small interatomic separation. This is remedied by adding to the potentials cores fitted to electron gas calculations on dimers. The adjusted potentials are shown to predict a more realistic pressure-volume relationship. Interstitial formation energies are calculated for various configurations, using quenched molecular dynamics and static relaxation. Some preliminary results on interstitial migration are presented.
See Computed Properties Notes: This file was provided by Izzy Rodger on Nov 11, 2025, and was created under the supervision of Graeme Ackland and Andreas Hermann. File(s):