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Citation: A.E. Thompson, B. Meredig, M. Stan, and C. Wolverton (2014), "Interatomic potential for accurate phonons and defects in UO2", Journal of Nuclear Materials, 446(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.
O core 1.772816
O shell -3.737358
U core -2.069827
U shell 5.998911
U 115.5906
O 261.0604
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
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: June 09, 2022