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: A.E. Thompson, B. Meredig, M. Stan, and C. Wolverton (2014), "Interatomic potential for accurate phonons and defects in UO2", Journal of Nuclear Materials446(1-3), 155-162. DOI: 10.1016/j.jnucmat.2013.11.040.
Abstract: We have developed an improved uranium dioxide interatomic potential by fitting to forces, energies, and stresses of first principles molecular dynamics calculations via a genetic algorithm approach called Iterative Potential Refinement (IPR). We compare the defect energetics and vibrational properties of the IPR-fit potential with other interatomic potentials, density functional theory calculations, and experimental phonon dispersions. We find that among previously published potentials examined, there is no potential that simultaneously yields accurate defect energetics and accurate vibrational properties. In contrast, our IPR-fit potential produces both accurate defects and the best agreement with the experimental phonon dispersion and phonon density of states. This combination of accurate properties makes this IPR-fit potential useful for simulating UO2 in high temperature, defect-rich environments typical for nuclear fuel. Additionally, we verify that density functional theory with a Hubbard U correction accurately reproduces the experimentally derived UO2 phonon density of states.
GULP (2014--Thompson-A-E--UO2--GULP--ipr1)
Notes: These parameters were sent by Dr. Alexander Thompson and posted with his approval on 25 Nov. 2014. Parameters:
O core 1.772816 O shell -3.737358 U core -2.069827 U shell 5.998911 spring U 115.5906 O 261.0604 buck U shell O shell 1062.316 0.398196 0.0 0.0 15.0 U shell U shell 183.6 0.420031 0.0 0.0 15.0 buck4 O shell O shell 10402.58 0.238539 81.75059 0.0 1.150671 2.22 2.460169 15.0
Date Created: October 5, 2010 | Last updated: September 18, 2025