Predicted thermophysical properties of UN, PuN, and (U,Pu)N

Galvin, C. T.; Kuganathan, N.; Barron, N. J.; Grimes, R. W.

doi:10.1063/5.0177315

Title: Predicted thermophysical properties of UN, PuN, and (U,Pu)N

Journal Article · 22 April 2024 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0177315 · OSTI ID:2426810

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Imperial College, London (United Kingdom)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
National Nuclear Laboratory Limited, Sellafield (United Kingdom)
Imperial College, London (United Kingdom)

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2426810

Report Number(s):: LA-UR--23-29300

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 16 Vol. 135; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Predicted thermophysical properties of UN, PuN, and (U,Pu)N

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