Energetic stability of small defect clusters in α-zirconium by first-principles calculation

This study employed first-principles calculations to investigate the stability of small defect clusters in pure zirconium. By analyzing the formation and binding energies of various cluster configurations, we identified the most stable structures for different cluster sizes and their binding tendencies. Defect cluster energies from the BMD19 and ADP classical potentials were also calculated, and their comparison with DFT calculations was discussed. These results offer valuable insights into the understanding of the energetics of small defect clusters, which has a significant impact on the anisotropic nature of defect cluster diffusion and long-term defect evolution.