“…Nitrides such as (U,Pu,MA)N and (Pu,MA,Zr)N, where MA is a minor actinide, are now being investigated using DFT as promising advanced nuclear fuel because of their high thermal conductivity and high melting point. 49 In a recent DFT study, point defects in uranium mononitride were investigated, calculating the defect formation energy as well as defect-induced electronic density redistribution. 50 , 51 Uranium monocarbide and ternary alloys, including U-Pu-C, are now considered as possible candidates for next-generation reactor fuels because of the combination of a high melting temperature and high actinide density, 20 , 21 and fi rst-principles calculations have been performed to investigate the thermodynamic properties and phase diagram of these alloys.…”