Γ-brasses in the Mn-Zn system: An experimental and computational study

Stephanie Eveland; Srinivasa Thiminaiah; Madalynn G. Marshall; Gordon Miller; Stephanie Eveland-Parrott

doi:10.1016/j.jssc.2018.09.045

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Γ-brasses in the Mn-Zn system: An experimental and computational study

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Γ-brasses in the Mn-Zn system: An experimental and computational study

Stephanie Eveland, Srinivasa Thiminaiah, Madalynn G. Marshall, Gordon Miller and Stephanie Eveland-Parrott

Journal of solid state chemistry, Vol.269, pp.297-304

01/2019

DOI: 10.1016/j.jssc.2018.09.045

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Abstract

The synthesis and characterization of Ni2Zn11-type γ-brasses with composition Mn2+xZn11−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 3d–3d orbital overlap that influence the metal atom distribution in the structure. Local bonding environments and the relationship of Mn2+xZn11-x to other γ-brasses containing 3d metals such as PdCoZn11 and Ni2Zn11 are discussed. •Solid State Synthesis yields new γ-brasses in the Mn-Zn system with composition Mn2+xZn11-x.•First Principles calculations methods used support experimentally observed phase width.•Hetero-atomic bonding interactions play significant role in atomic distribution across individual crystallographic sites.•Non-uniform mixing on multiple crystallographic sites ensures limited Zn–Zn 3d–3d repulsion. Two 26-atom clusters for the I-43m unit cell of Mn2+xZn11-x. [Display omitted]

First principles calculation methods

Gamma brasses

Hume-Rothery phases

Intermetallic compounds

Powder X-ray diffraction

Single crystal X-ray diffraction

Zn-rich gamma brasses

Details

Title: Subtitle: Γ-brasses in the Mn-Zn system: An experimental and computational study
Creators: Stephanie Eveland - Iowa State University
Srinivasa Thiminaiah - Ames National Laboratory
Madalynn G. Marshall - Iowa State University
Gordon Miller - Iowa State University
Stephanie Eveland-Parrott - Chemistry
Resource Type: Journal article
Publication Details: Journal of solid state chemistry, Vol.269, pp.297-304
DOI: 10.1016/j.jssc.2018.09.045
ISSN: 0022-4596
eISSN: 1095-726X
Publisher: Elsevier Inc
Number of pages: 8
Language: English
Date published: 01/2019
Academic Unit: Chemistry
Record Identifier: 9984936617502771

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