Electronic Correlation and Transport Properties of Nuclear Fuel Materials

Abstract

Actinide elements, such as uranium and plutonium, and their compounds are best known as nuclear materials. When engineering optimal fuel materials for nuclear power, important thermophysical properties to be considered are melting point and thermal conductivity. Understanding the physics underlying transport phenomena due to electrons and lattice vibrations in actinide systems is a crucial step toward the design of better fuels. Using first principle LDA+DMFT method, we conduct a systematic study on the correlated electronic structures and transport properties of select actinide carbides, nitrides, and oxides, many of which are nuclear fuel materials. We find that different mechanisms, electrons--electron and electron--phonon interactions, are responsible for the transport in the uranium nitride and carbide, the best two fuel materials due to their excellent thermophysical properties. Our findings allow us to make predictions on how to improve their thermal conductivities.

Main article: 5 pages, 3 figures. Supplementary info: 2 pages, 1 figure

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Cited by in corpus (25)

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• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Microscopic theory of the insulating electronic ground states of actinide dioxides AnO2 (An=U, Np, Pu, Am, and Cm)
• Phonon Density of States and Anharmonicity of UO2
• Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
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• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
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• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
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• Synchrotron x-ray scattering of UN and U2N3 epitaxial films
• Exploring Metastable States in UO${}_2$ using Hybrid Functionals and Dynamical Mean Field Theory
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• Light atom quantum oscillations in UC and US
• Theory of valence-band and core-level photoemission from plutonium dioxide
• GW space-time method: Energy band-gap of solid hydrogen
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