Effect of Point Defects and Nb-doping on the Elastic Modulus Anisotropy of α-Zr: A First Principles Study

Based on the density functional theory, the effects of point defects and Nb-doping on the mechanical properties of alpha-Zr were studied using first principles method. The results show that vacancy increases the shear modulus while Nb-doping decreases the shear modulus of alpha-Zr. It is found that the introduction of point defects and Nb-doping will weaken the anisotropy of alpha-Zr structure by calculating the three-dimensional Young's modulus of alpha-Zr with different configurations of point defects, so it can be predicted that single point defects are helpful to alleviate the degradation of irradiation properties of zirconium alloys.

Automated summary

The effects of point defects and Nb-doping on the mechanical properties of alpha-Zr were studied using density functional theory and first principles method. Vacancy increases the shear modulus while Nb-doping decreases it, weakening the anisotropy of the structure. This study suggests that single point defects can help alleviate the degradation of irradiation properties of zirconium alloys.