Abstract
Among the intermetallic compounds of uranium, U-Al alloy is found to be promising nuclear fuel for high-power research reactors due to its high thermal conductivity and structural stability. U-Al system can form three different intermetallic compounds namely, UAl2, UAl3 and UAl4. Here, we systematically explored the electronic structure and various thermal properties of the cubic UAl3 system. Pseudo-potential plane wave based DFT calculations are used along with the spin-orbit coupling. The structural parameter calculated using the generalised gradient approximation is comparable to the experimental results. The phonon dispersion plot indicates the dynamic stability of the structure. Thermophysical properties including free energy, molar specific heat, coefficient of thermal expansion, bulk modulus, etc. have been evaluated within the framework of quasi-harmonic approximation. Both the electronic and lattice contribution to thermal conductivity has been evaluated through the Boltzmann transport theory.
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