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

Abstract

Here, the synthesis and characterization of Ni 2Zn 11-type γ-brasses with composition Mn 2+xZn 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+xZn 11-x to other γ-brasses containing 3 d metals such as PdCoZn 11 and Ni 2Zn 11 are discussed.

Authors:
 [1];  [2];  [3];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States)
  3. Iowa State Univ., Ames, IA (United States); Louisiana State Univ., Baton Rouge, LA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1478990
Report Number(s):
IS-J-9784
Journal ID: ISSN 0022-4596; PII: S0022459618304304
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 269; Journal Issue: C; Journal ID: ISSN 0022-4596
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Single crystal X-ray diffraction; Powder X-ray diffraction; First principles calculation methods; Intermetallic compounds; Hume-Rothery phases; Gamma brasses; Zn-rich gamma brasses

Citation Formats

Eveland, Stephanie, Thiminaiah, Srinivasa, Marshall, Madalynn G., and Miller, Gordon. Γ-brasses in the Mn-Zn system: An experimental and computational study. United States: N. p., 2018. Web. doi:10.1016/j.jssc.2018.09.045.
Eveland, Stephanie, Thiminaiah, Srinivasa, Marshall, Madalynn G., & Miller, Gordon. Γ-brasses in the Mn-Zn system: An experimental and computational study. United States. doi:10.1016/j.jssc.2018.09.045.
Eveland, Stephanie, Thiminaiah, Srinivasa, Marshall, Madalynn G., and Miller, Gordon. Mon . "Γ-brasses in the Mn-Zn system: An experimental and computational study". United States. doi:10.1016/j.jssc.2018.09.045. https://www.osti.gov/servlets/purl/1478990.
@article{osti_1478990,
title = {Γ-brasses in the Mn-Zn system: An experimental and computational study},
author = {Eveland, Stephanie and Thiminaiah, Srinivasa and Marshall, Madalynn G. and Miller, Gordon},
abstractNote = {Here, 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.},
doi = {10.1016/j.jssc.2018.09.045},
journal = {Journal of Solid State Chemistry},
number = C,
volume = 269,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
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