|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Energy Materials 2017: Materials for Nuclear Energy
||First Principles Investigations of Alternative Nuclear Fuels
||Barbara Szpunar, Linu Malakkal, Ericmoore Jossou, J.A. Szpunar
|On-Site Speaker (Planned)
The comparison of properties for U<sub>3</sub>Si<sub>2</sub>, UN and UO<sub>2</sub> is presented. The local density approximation (LDA) and generalized gradient approximation (GGA/WC) predict that U<sub>3</sub>Si<sub>2</sub> is non-magnetic while GGA/PBE predicts that ferromagnetic ordering (not observed experimentally) is more stable by just 0.02 eV per uranium atom. On the other hand, the ground states of Urania and UN are independent of the used functional, with non-zero magnetic moment on uranium. U<sub>3</sub>Si<sub>2</sub> is predicted to have lower binding energy (-14.4 eV) than UN (-20.4 eV) and UO<sub>2</sub> (-32.7 eV) and melting point (1796 K versus 2932 K and 2987 K, respectively). The calculated minimal lattice thermal conductivity (in Wm<sup>-1</sup>K<sup>-1</sup>), indicates that phonon contribution to the thermal conductivity is smaller in both UN and U<sub>3</sub>Si<sub>2</sub> (0.64 and 0.78 versus 1.06). However calculations confirm that UN and U<sub>3</sub>Si<sub>2</sub> are safer alternative fuels due to their electronic thermal conductivity, increasing with temperature as also observed experimentally.
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