• Nuclear Engineering and Technology
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• 제53권2호
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• pp.611-617
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• 2021

The mechanical properties of α-Na₃(U_0.84(2),Na_0.16(2))O₄ have been researched using the first-principles calculations combined with the quasi-harmonic Debye model. The obtained lattice parameters agree well with the published experimental data. The results of elastic constants indicate that α-Na₃(U_0.84(2),Na_0.16(2))O₄ is mechanically stable. The polycrystalline moduli are predicted. The results show that the α-Na₃(U_0.84(2),Na_0.16(2))O₄ exhibits brittleness and possesses obvious elastic anisotropy. The hardness shows that it can be considered a "soft material". Furthermore, the Debye temperature θ_D and the minimum thermal conductivity k_min are also discussed, respectively. Finally, the thermal expansion coefficient α, isobaric heat capacity C_P and isochoric heat capacity C_V are evaluated through the quasi-harmonic Debye model.