The structural and mechanically properties of alloyed Zr-50Nb and Zr-22Nb systems with Sn and Co at varied temperature*

Zirconium and its alloys are considered as the principal cladding materials due to their good irradiation stability, high mechanical strength, as well as oxidation and corrosion resistance. These alloys play a significant role in various fields and are suitable for extensive applications in the nuclear power and chemical industry. Recently, advanced Zr-based alloys are aimed for service in more severe operating conditions such as higher burn-up, increased operation temperature, and high-PH operation. In this work, density functional theory was used to investigate the structural and mechanical properties of Zr-50Nb-X and Zr-22Nb-X with alloying elements Sn and Co. Their dependence on temperature was evaluated using Dmol³ for 1 to 3 atomic percentages of Sn and Co. It was found that ternary additions with Co and Sn have significant impact on Zr-Nb alloy, and revealed enhanced mechanical strength at higher temperature. The Co and Sn addition on Zr-22Nb are more promising for high temperature applications, with Sn being more preferable.