Characterizing local metallic bonding variation induced by external perturbation

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 ut...

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Published inPhysical chemistry chemical physics : PCCP Vol. 22; no. 4; pp. 2372 - 2378
Main Authors Wang, Hongwei, Fuller, Jon, Chen, Peng, Morozov, Sergey I, An, Qi
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 2020
Subjects
Carrier injection
Charge density
Chemical properties
Cubic lattice
Electron density
FCC metals
Gold
Mechanical properties
Organic chemistry
Perturbation
Twinning
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Summary: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. The reduced density gradient analyses on metallic bonding indicate that FCC metals can become more flexible/stronger with the electron/hole injection.
Bibliography:Electronic supplementary information (ESI) available: (i) Schematic illustration of supercell structure and Burgers vectors of deformation slip for fcc metals; (ii) reduced density gradient plot for the UST structure of fcc Au; (iii) graphic shown the relationship between RDG and the Laplacian charge density for fcc Au; (iv) GSFE curves of the twinning pathway for fcc metals; and (v) charge density analyses for the mechanical behaviors of fcc Pb; (vi) 2D and 3D negative Laplacian densities with reduced density gradient for deformed fcc Ir; and (vii) three-dimensional negative Laplacian density and reduced density gradient (RDG) for the deformed fcc Rh and Pt structures along the fault pathway. See DOI
10.1039/c9cp05954g
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ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp05954g