Origin of Low Thermal Conductivity in Nuclear Fuels

Abstract

Using a novel many-body approach, we report lattice dynamical properties of UO2 and PuO2 and uncover various contributions to their thermal conductivities. Via calculated Grueneisen constants, we show that only longitudinal acoustic modes having large phonon group velocities are efficient heat carriers. Despite the fact that some optical modes also show their velocities which are extremely large, they do not participate in the heat transfer due to their unusual anharmonicity. Ways to improve thermal conductivity in these materials are discussed.

4 pages, 3 figures, 1 table

References in corpus (2)

• Screened Coulomb interaction in the maximally localized Wannier basis
• What is the valence of a correlated solid? The double life of delta-plutonium

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