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

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...

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Bibliographic Details
Published in:Journal of applied physics 2024-04, Vol.135 (16)
Main Authors: Galvin, C. O. T., Kuganathan, N., Barron, N. J., Grimes, R. W.
Format: Article
Language:English
Subjects:
Boltzmann transport equations
Density functional theory
Enthalpy
Fuels
High temperature
Interatomic potentials
Interstitials
Materials properties
Molecular dynamics
Nuclear fuel
NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Parameters
Specific heat
Stoichiometry
Thermal effects
Thermal expansion
Thermodynamic properties
Thermophysical properties
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Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/5.0177315