Predicted thermophysical properties of UN, PuN, and (U,Pu)N
File(s)
Published version
Author(s)
Galvin, COT
Kuganathan, N
Barron, NJ
Grimes, RW
Type
Journal Article
Abstract
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.
Date Issued
2024-04-28
Date Acceptance
2024-04-07
Citation
Journal of Applied Physics, 2024, 135 (16)
ISSN
0021-8979
Publisher
American Institute of Physics
Journal / Book Title
Journal of Applied Physics
Volume
135
Issue
16
Copyright Statement
© 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(https://creativecommons.org/licenses/by/4.0/).
(https://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://pubs.aip.org/aip/jap/article/135/16/165101/3284473/Predicted-thermophysical-properties-of-UN-PuN-and
Subjects
1ST-PRINCIPLES
ATOMISTIC SIMULATION
HEAT-CAPACITY
MOLECULAR-DYNAMICS
MONONITRIDE
OXYGEN-TRANSPORT
Physical Sciences
PHYSICAL-PROPERTIES
Physics
Physics, Applied
PLUTONIUM
Science & Technology
THERMODYNAMIC PROPERTIES
URANIUM NITRIDE FUEL
Publication Status
Published
Article Number
165101
Date Publish Online
2024-04-22