The alloy element Nb plays an important role in improving the performance of zirconium alloys in nuclear reactors. The effect mechanism of Nb doping on mechanical and thermodynamic properties was investigated using experimental and theoretical methods. The results of this study showed us that Nb doping refines grains and enhances hardness. The hardness increases from 2.67 GPa of pure Zr to 2.99 GPa of Zr1.5Nb. Depending on the first-principles calculations, the hardness decreases with the increase in the Nb concentration in the Zr matrix, namely from 2.45 Gpa of pure Zr to 1.78 GPa of Zr1.5Nb. If the first-principles calculations indicate that the hardness decreases with the increase in the Nb concentration in the Zr matrix, grain refinement or defects could play a major role in the increase in hardness. Furthermore, regarding the effect of Nb doping on thermal expansion coefficients, the increase in Nb content causes the thermal expansion coefficients to decrease, which might stem from the strong binding energy between Nb and Zr atoms. The thermal conductivities of three samples show similar changing trends, indicating that thermal conductivity begins to decrease at room temperature and reaches a minimum value of around 400 °C. The thermal conductivity of pure zirconium samples is consistently higher, is more obvious than that of Nb-doped samples in the test range, and decreases with an increase in the doping concentration. The possible reasons for this might stem from the distortion of the Zr matrix due to Nb substitution doping and grain refinement, both of which cause phonon propagation scattering and thus hinder the propagation of phonons. The results obtained herein may be useful for the development of advanced nuclear fuels and waste forms that utilize zirconium in applications beyond their current usage.
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