Stability of Cu–Nb layered nanocomposite from chemical bonding

Saikia, Ujjal; Sahariah, Munima B.; Pandey, Ravindra

doi:10.1016/j.cplett.2016.05.022

Cited by 5 publications

(2 citation statements)

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“…Hence, upon formation of the Cu-Nb layered system, charge transfer will take place from the Nb slab to the Cu slab, to equalize the E F of the combined system. The charge transferred from Nb to Cu slab has already been confirmed by a previous study 39 . As a result, a charge depleted (accumulated) region near the interfacial Nb (Cu) layer was observed.…”

Section: Resultssupporting

confidence: 77%

“…In this section, rather than such laborious and computationally expensive DFT-calculations, we have realized the behaviour of point defects at the interface of the Cu-Nb layered system using Voronoi volume and Bader charge. Our previous results suggested the tendency of charge accumulation (depletion) of the interfacial Cu (Nb) atoms 39 . Based on this idea, we have analysed the change in Bader charge (number of electrons on the interfacial Cu and Nb atoms compared to their bulk counterpart) of the interfacial Cu and Nb atoms, which could be the signature of the chemically favorable regions for accommodation of interstitial atoms having closed shell electronic structure like He.…”

Section: Resultsmentioning

confidence: 84%

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

Saikia

Sahariah

González

et al. 2018

Sci Rep

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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.

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Section: Resultssupporting

confidence: 77%

Section: Resultsmentioning

confidence: 84%