https://doi.org/10.1140/epjb/s10051-024-00736-x
Regular Article - Computational Methods
The mechanical properties of advanced U–Si compounds using first principles method
Department of Nuclear Fuel and Materials, China Nuclear Power Technology Research Institute Co., Ltd, 518000, Shenzhen, People’s Republic of China
Received:
8
April
2024
Accepted:
18
June
2024
Published online:
3
July
2024
Due to high thermal conductivity and higher fissile density, one of the most options being pursued for accident-tolerant fuels is U–Si fuels. Unfortunately, the data available for U–Si fuels are rather limited now. Based on a few assumptions regarding geometry structures, electronic properties, elastic constants and hardness are predicted systematically for U–Si compounds using density functional theory (DFT) in this work. The calculation results show that the U3Si2, β-U3Si and γ-U3Si compounds are metallic and brittle, which is in good agreement with the previous experimental results. The Si-rich USi1.84 compound presents the ductile. By analyzing shear anisotropy factors, it is found that the U3Si2, β-U3Si and Si-rich USi1.84 have the anisotropic characteristics, while the γ-U3Si is isotropic. Moreover, among the U3Si2, β-U3Si, γ-U3Si and Si-rich USi1.84 compounds, the γ-U3Si is hardest and Si-rich USi1.84 is softest, then U3Si2 is much harder than that of β-U3Si by the Voigt hardness calculations. The hardness value of U3Si2 is overestimated in our calculation than experimental data, mainly because the model may be ideal without considering defects and microstructure. The theoretical investigation of this work will be expected to provide parameters for the physical models in the advanced fuel rod performance analysis.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) 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.
