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.