“…64 Compared with UO 2 , the non-stoichiometric range of UN is smaller. [65][66][67][68][69] According to the phase diagram of UN, the formation enthalpies of UN and U 2 N 3 in the N-rich region and the formation enthalpies of UN and a-U in the U-rich region 67 combined with the PW91 functional can be used to determine the chemical potential range. 70 Following a similar approach, a comparison of defect energies in UN is presented using different methodologies on account of the GGA density functional.…”
Extensive attention has been paid to accident tolerant fuels (ATFs), such as uranium mononitride (UN) and uranium sesquisilicide (U3Si2), which are regarded as the potential candidates to replace uranium dioxide...
“…64 Compared with UO 2 , the non-stoichiometric range of UN is smaller. [65][66][67][68][69] According to the phase diagram of UN, the formation enthalpies of UN and U 2 N 3 in the N-rich region and the formation enthalpies of UN and a-U in the U-rich region 67 combined with the PW91 functional can be used to determine the chemical potential range. 70 Following a similar approach, a comparison of defect energies in UN is presented using different methodologies on account of the GGA density functional.…”
Extensive attention has been paid to accident tolerant fuels (ATFs), such as uranium mononitride (UN) and uranium sesquisilicide (U3Si2), which are regarded as the potential candidates to replace uranium dioxide...
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