Stability of Cu-Nb layered nanocomposite from chemical bonding

U Saikia and MB Sahariah and R Pandey, CHEMICAL PHYSICS LETTERS, 655, 59-65 (2016).

DOI: 10.1016/j.cplett.2016.05.022

The potential use of layered metallic nanocomposites in radiation- resistant materials has been recognized with ultra-high mechanical strengths. Here we present results on layered Cu-Nb composite examining its stability in terms of chemical bond via charge density and transfer analysis, QTAIM, electron localization function and density of states using DFT. An intermediate character of bonding with a significant amount of charge transfer at the interface has been predicted. Shortening of intraplanar bond length is a good manifestation of their observed structural stability which may be due to electron promotion of 3d -> (4s, 4p) orbitals associated with the constituent atoms of the composite. (C) 2016 Elsevier B.V. All rights reserved.

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