Theoretical Investigation on Microstructure of the Novel 24R-Type LPSO Phase in Mg₉₇Zn₁Y₂ Alloy

Abstract:

The first-principles calculation based on density functional theory has been carried out to study the microstructural feature of the novel 24R-type long period stacking ordered structure in Mg₉₇Zn₁Y₂ alloy. The lattice positions of the Y and Zn atoms are determined theoretically, it is shown that the additive atoms are firstly enriched in the stacking fault layers at the two ends, a small amount are distributed in the interior stacking fault layers of the structure. And the arrangement of these Y and Zn atoms trends to be along the diagonal line of the unit cell. The structural stability is analyzed and the electronic density of state is discussed as well as.

• Periodical: Advanced Materials Research (Volumes 233-235)
• Pages: 2359-2366
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.233-235.2359
• Online since: May 2011
• Authors: Ping Ying Tang, Meng Xue Zeng, Dong Lin Li, Bi Yu Tang, Li Ming Peng, Wen Jiang Ding
• Keywords: Electronic Characteristics, First-Principle Calculations, Long Period Stacking Ordered Phase, Microstructural Feature

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