https://doi.org/10.1140/epjb/s10051-022-00345-6
Regular Article - Solid State and Materials
The comparable structural, elastic anisotropic and thermophysical properties of advanced U–Si fuel to baseline UO2: a DTF method
1
Nuclear Fuel and Materials Department, China Nuclear Power Technology Research Institute Co. Ltd, 518000, Shenzhen, People’s Republic of China
2
Super Safe Accident Tolerant Fuels Technology Engineering Laboratory for the Nuclear Plant in Shenzhen, Long Gang District, 518116, Shenzhen, People’s Republic of China
3
Nuclear and Radiation Safety Center, 102401, Beijing, People’s Republic of China
Received:
22
February
2022
Accepted:
30
April
2022
Published online:
4
August
2022
Based on a few assumptions regarding crystal construction, the structural, elastic anisotropic and thermophysical properties of advanced U–Si system and baseline UO2 have been investigated through a first-principles density functional theory (DFT) method. The calculated lattice constants are in good agreement with the previous experimental and theoretical values. The elastic properties, including bulk modulus, shear modulus, Young’s modulus, Pugh’s B/G ratio, Poisson’s ratio and elastic anisotropy are derived from the elastic data 
. The calculation results show that the U3Si2 and β-U3Si materials are brittle, while single-crystal UO2 is ductile. Based on Poisson’s ratio, the advanced U–Si compounds and the baseline UO2 compound will have the different elastic deformations. Moreover, the U3Si2 and β-U3Si have elastic anisotropy behavior, while the UO2 with an elastic isotropic characteristic mainly. Finally, Debye temperature, melting point, Voight harness and the hoop stress are predicted through different empirical formulas. The hoop stress of UO2 is larger than that for U3Si2 and β-U3Si. There will be highlight implications of these calculated data for future U–Si fuel pellets’ design and preparation.
Copyright comment Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
