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Γ-brasses in the Mn-Zn System: an Experimental and Computational Study
Journal of Solid State Chemistry ( IF 3.3 ) Pub Date : 2018-10-01 , DOI: 10.1016/j.jssc.2018.09.045
Stephanie Eveland , Srinivasa Thiminaiah , Madalynn G. Marshall , Gordon Miller

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.



中文翻译:

Mn-Zn系统中的Γ-黄铜:实验和计算研究

报道了组成为Mn 2+ x Zn 11- xx = 0.06-0.60)的Ni 2 Zn 11型γ-黄铜的合成与表征。合成遵循标准的高温方法,并通过单晶X射线衍射(SCXRD)和粉末X射线衍射(PXRD)技术以及能量分散光谱(EDS)进行表征。电子结构的第一原理计算表明,优先的杂原子Mn-Zn键合和Zn-Zn 3 d -3 d轨道重叠的排斥效应会影响结构中的金属原子分布。局部键合环境与Mn 2+ x的关系讨论了Zn 11 - x到其他含3d金属的γ-黄铜,如PdCoZn 11和Ni 2 Zn 11

更新日期:2018-10-02
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