Site Preference and Ordering Induced by Au Substitution in the γ‑Brass Related Complex Au–Cr–Zn Phases
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https://figshare.com/articles/dataset/Site_Preference_and_Ordering_Induced_by_Au_Substitution_in_the_Brass_Related_Complex_Au_Cr_Zn_Phases/2417878
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资源简介：
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.
创建时间：
2016-02-19
