Theoretical investigation on microstructure of the novel 24R-type LPSO phase in Mg97Zn1Y2 alloy

摘要：

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.

关键词： Mg97Zn1Y2 alloy long period stacking ordered phase Microstructural feature Electronic characteristics First-principles calculation

作者: Dong-Lin Li Yong-He Deng Bi-Yu Tang Wen-Jiang Ding

作者单位: School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China Department College of Science, Hunan Institute of Engineering, Xiangtan 411104,China Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engine

会议类型: 国内会议

会议名称: 2010中国材料研讨会

会议地点: 长沙

会议语种:英文

页码: 1-12

在线出版日期: 2010-06-19（万方平台首次上网日期，不代表论文的发表时间）