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Updated: May 11, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Site preference and ordering induced by Au substitution in the γ-brass related complex Au-Cr-Zn phases
Partha P Jana1, Ryan Henderson, Bernd Harbrecht
1CAS Chemical Centre, Lund University, Getingevägen 60, Box 124, SE-22100, Lund, Sweden. Partha.Jana@polymat.lth.se
Abstract:
The crystal chemistry of the ternary Au-Cr-Zn alloy was studied by means of synthesis, single crystal X-ray diffraction, and electron structure calculations. While the compound CrZn(∼17) represents the binary end-point of the homogeneity range, the inclusion of Au proves to be very site specific, and at the limiting composition Au10Cr4Zn89 the structure is completely ordered. The crystallographic site occupancy pattern calculated by the Local Density Approximation (LDA)-Density Functional Theory (DFT) parametrized extended Hückel (eH) Mulliken charge populations in Au10Cr4Zn89 agrees very well with the experimentally found site occupancy pattern.
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