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: S. Zhou, C. Jiang, E. Xiao, S. Bandi, M.W.D. Cooper, M. Jin, D. H Hurley, M. Khafizov, and C.A. Marianetti (2025), "Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO2 and UO2", Journal of Physics: Condensed Matter37(25), 255901. DOI: 10.1088/1361-648x/ade10a.
Abstract: The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which is well suited for capturing phonons and phonon-related properties. Our approach is based on direct comparisons of the second- and third-order irreducible derivatives (IDs) between an EIP and the Born-Oppenheimer potential within density functional theory (DFT) calculations. IDs fully exploit space group symmetry and allow for training without redundant information. We demonstrate the fidelity of our approach in the context of ThO2 and UO2, where we optimize parameters of an embedded-atom method potential in addition to core-shell interactions. Our EIPs provide thermophysical properties in good agreement with DFT and outperform widely utilized EIPs for phonon dispersion and thermal conductivity predictions. Reasonable estimates of thermal expansion and formation energies of Frenkel pairs are also obtained.
Notes: This potential was designed for phonon and phonon thermal transport simulation of ThO2 and UO2, using an EAM model combined with a core-shell model.
GULP (2025--Zhou-S--U-Th-O--GULP--ipr1)
Notes: This file was provided by Shuxiang Zhou on June 18, 2025. File(s):
See Computed Properties Notes: This file and the additional parameters were provided by Shuxiang Zhou on June 18, 2025. Note that with LAMMPS the core/shell model requires data files that define separate charges for the core and shell, and core-shell bonds for each atom. See the associated documentation link for more details. File(s):