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: H. Park, M.R. Fellinger, T.J. Lenosky, W.W. Tipton, D.R. Trinkle, S.P. Rudin, C. Woodward, J.W. Wilkins, and R.G. Hennig (2012), "Ab initio based empirical potential used to study the mechanical properties of molybdenum", Physical Review B85(21), 214121. DOI: 10.1103/physrevb.85.214121.
Abstract: Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low-energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations.
See Computed Properties Notes: These files were contributed by Dr. Michael Fellinger (The Ohio State Univ.) and posted with his permission. The file Park_Mo_2012_bcc.in contains a simple script to demonstrate the use of this interatomic potential with LAMMPS. It was tested on the 1Feb2014 version of LAMMPS with USER-MISC enabled. File(s):