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: D.E. Smirnova, S.V. Starikov, and V.V. Stegailov (2011), "Interatomic potential for uranium in a wide range of pressures and temperatures", Journal of Physics: Condensed Matter24(1), 015702. DOI: 10.1088/0953-8984/24/1/015702.
Abstract: Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α-γ transition at 3 GPa agree well with the experimental phase diagram of uranium.
Citation: D.E. Smirnova, S.V. Starikov, and V.V. Stegailov (2012), "Interatomic potential for uranium in a wide range of pressures and temperatures", Journal of Physics: Condensed Matter24(14), 149501. DOI: 10.1088/0953-8984/24/14/149501.
See Computed Properties Notes: This file was sent by Daria Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) and posted on 18 Jan. 2013 with her permission. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Smirnova-D-E--U--LAMMPS--ipr1. Link(s):