Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects

Cooper, M. W. D.; Rizk, J.; Matthews, C.; Kocevski, V.; Craven, G. T.; Gibson, T.; Andersson, D. A.

doi:10.1016/j.jnucmat.2023.154685

Title: Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects

Journal Article · Mon Aug 28 00:00:00 EDT 2023 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2023.154685· OSTI ID:1998128

^[1]; Rizk, J. ^[1];

^[1]; Kocevski, V. ^[1]; Craven, G. T. ^[1]; Gibson, T. ^[1]; Andersson, D. A. ^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

A combination of density functional theory and empirical potential atomic scale simulations have been used to determine a model for defect stability and mobility in uranium mononitride (UN), as a function of temperature (T) and N₂ partial pressure (p_N₂). Using the model, predictions of hypo-stoichiometry under U-rich conditions compare favorably to CALPHAD calculations using the TAF-ID database. Furthermore, our predictions of U and N self-diffusivity are in good agreement with experiments carried out as a function of T at specific partial pressures under thermal equilibrium. The validated atomic scale data have then been implemented within a cluster dynamics method to simulate irradiation-enhanced defect concentrations. All defects and clusters studied have significantly enhanced concentrations, with respect to thermal equilibrium, as T is lowered. The irradiation-enhanced Xe diffusivity is compared to post-irradiation annealing and in-pile experiments. In conclusion, the contributions of various defects and clusters to non-stoichiometry, self-diffusivity, and Xe diffusivity are discussed.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1998128

Report Number(s):: LA-UR-23-21397; TRN: US2405358

Journal Information:: Journal of Nuclear Materials, Vol. 587; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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