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Characterizing local metallic bonding variation induced by external perturbation

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Abstract

The subtle variation of metallic bonding, induced by external influence, plays an essential role in determining physical, mechanical, and chemical properties of metals. However, it is extremely difficult to describe this variation because of the delocalization nature of metallic bonding. Here, we utilize the reduced density gradient and topological analysis of electron density to capture the local metallic bonding variations (LMBV) caused by lattice distortion and carrier injection in many face-centered cubic (fcc) metals. We find that the LMBV determines the traits of fcc metals such as strength, malleability, and ductility. Moreover, the fcc metals can become more flexible/stronger with the electron/hole injection, providing an important guidance to tune metals for desired mechanical properties.

Graphical abstract: Characterizing local metallic bonding variation induced by external perturbation

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Article information


Submitted
02 Nov 2019
Accepted
03 Jan 2020
First published
03 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Characterizing local metallic bonding variation induced by external perturbation

H. Wang, J. Fuller, P. Chen, S. I. Morozov and Q. An, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05954G

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