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

Scientific Reports
Ujjal SaikiaRavindra Pandey

Abstract

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.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Dec 3, 2003·Toxicology and Applied Pharmacology·James F DillmanJohn J Schlager
Jan 24, 2007·Journal of Computational Chemistry·Edward SanvilleGraeme Henkelman
Jun 4, 2008·Physical Review Letters·M J DemkowiczJ P Hirth
Jan 26, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Pengbo ZhangBin Wen
Mar 12, 2013·Physical Review Letters·A KashinathM J Demkowicz
Oct 18, 2014·Scientific Reports·Samrat ChoudhuryBlas Pedro Uberuaga
Dec 20, 2014·Scientific Reports·E MetsanurkM Klintenberg

❮ Previous
Next ❯

Citations

Nov 18, 2018·Scientific Reports·Prabal Dev BhuyanSanjeev K Gupta
Mar 17, 2021·Scientific Reports·Matti RopoKalevi Kokko

❮ Previous
Next ❯

Software Mentioned

Vienna Ab - initio Simulation Package ( VASP )

Related Concepts

Related Feeds

Cell Migration

Cell migration is involved in a variety of physiological and pathological processes such as embryonic development, cancer metastasis, blood vessel formation and remoulding, tissue regeneration, immune surveillance and inflammation. Here is the latest research.