Γ-brasses in the Mn-Zn system: An experimental and computational study
Here, the synthesis and characterization of Ni 2 Zn 11 -type γ-brasses with composition Mn 2+x Zn 11–x (x = 0.06–0.60) are reported. The synthesis follows standard high temperature methods and characterization by single crystal X-ray diffraction (SCXRD) and powder X-ray Diffraction (PXRD) techniques as well as Energy Dispersive Spectroscopy (EDS). First principles electronic structure calculations showed preferential heteroatomic Mn–Zn bonding and repulsive effects of Zn–Zn 3 d –3 d orbital overlap that influence the metal atom distribution in the structure. Local bonding environments and the relationship of Mn 2+x Zn 11-x to other γ-brasses containing 3 d metals such as PdCoZn 11 and Ni 2 Zn 11 are discussed.