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The comparable structural, elastic anisotropic and thermophysical properties of advanced U–Si fuel to baseline UO2: a DTF method

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Abstract

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 \({C}_{ij}\). 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.

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This manuscript has no associated data or the data will not be deposited. [Authors' comment: All data generated or analysed during this study are included in this published article.]

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Acknowledgements

This work was jointly supported by the National Supercomputing Center in Shenzhen, and the National Key Research and Development Program of China (Grant No. 2017YFB0702401).

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Authors and Affiliations

  1. Nuclear Fuel and Materials Department, China Nuclear Power Technology Research Institute Co. Ltd, Shenzhen, 518000, People’s Republic of China

    Hengfeng Gong, Hailong Wu, Fanliang Meng, Qisen Ren, Yehong Liao & Guoliang Zhang

  2. Super Safe Accident Tolerant Fuels Technology Engineering Laboratory for the Nuclear Plant in Shenzhen, Long Gang District, Shenzhen, 518116, People’s Republic of China

    Hengfeng Gong, Hailong Wu, Fanliang Meng, Qisen Ren, Yehong Liao & Guoliang Zhang

  3. Nuclear and Radiation Safety Center, Beijing, 102401, People’s Republic of China

    Hong Xiao

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HG: conceptualization, methodology, software, validation, formal analysis, investigation, writing—original draft, writing—review and editing, visualization. HX: writing—review and editing. HW: writing—review and editing. FM: methodology, writing—review and editing. HH: writing—review and editing. QR: conceptualization, resources, writing—review and editing. YL: conceptualization, resources, writing—review and editing. GZ: conceptualization, resources, writing—review and editing.

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Gong, H., Xiao, H., Wu, H. et al. The comparable structural, elastic anisotropic and thermophysical properties of advanced U–Si fuel to baseline UO2: a DTF method. Eur. Phys. J. B 95, 121 (2022). https://doi.org/10.1140/epjb/s10051-022-00345-6

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