Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface

Cu-Nb layered nanocomposite system can be considered as a prototype system to investigate stability of the fcc-bcc semicoherent metallic interfaces. Theoretical simulations based on density functional theory have been performed in order to investigate the stability of different defects in such interfaces. The calculations find the interfacial misfit dislocation intersections as the preferred site for defects including a vacancy, He-interstitial, and a vacancy-He complex in good agreement with previous works. Our results suggest that the presence of a metallic vacancy may act as a sink for defect and favour the migration of He interstitials leading to their aggregation at the interface. The potential capability of the vacancy to accommodate He atoms was also predicted with a higher affinity towards Nb. This aggregation of He atoms is driven by local density of electron and strain in a region in the neighbourhood of Nb. Finally, we propose a plausible picture of defect energetics in the vicinity of the interface based on the Voronoi volume and Bader’s charge analysis. This analysis may replace the conventional methods used for surface energetics mapping which are extremely tedious for such large systems.