Pressure-induced evolution of the lattice dynamics for selected UO3 polymorphs

Shields, Ashley E.; Niedziela, J. L.; Brubaker, Zachary; Spano, Tyler L.; Isbill, Sara B.; Kapsimalis, Roger J.; Miskowiec, Andrew

doi:10.1016/j.jnucmat.2023.154577

Pressure-induced evolution of the lattice dynamics for selected UO₃ polymorphs

Journal Article · Wed Jun 14 00:00:00 EDT 2023 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2023.154577· OSTI ID:1986240

Shields, Ashley E. ^[1]; Niedziela, J. L. ^[1]; Brubaker, Zachary ^[1]; Spano, Tyler L. ^[1]; Isbill, Sara B. ^[1]; Kapsimalis, Roger J. ^[1]; Miskowiec, Andrew ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Uranium trioxide (UO₃) is a stable chemical form of uranium oxide with multiple polymorphs found throughout the nuclear fuel cycle. The pressure-induced changes in the structure and lattice dynamics of four of these polymorphs are simulated with density functional perturbation theory and analyzed. Two phases, α- and δ-UO₃ are found to exhibit an isotropic response to pressure and do not undergo any changes in coordination geometry up to ~40 GPa. In contrast, the other two phases investigated, β- and γ-UO₃, exhibit an anisotropic response to pressure. Decomposition of the phonon eigenvectors allows us to assign specific pressure-induced structural changes to individual phonon modes. Here, this analysis has been performed on a per atom basis for the relatively simple α- and δ-UO₃ structures, which have one symmetrically unique uranium site, and on a per coordination environment basis for β- and γ-UO₃, which have multiple U sites.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1986240

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: 0 Vol. 584; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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