Theoretical Investigation on Microstructure of the Novel 24R-Type LPSO Phase in Mg97Zn1Y2 Alloy
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.
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
P. Y. Tang et al., "Theoretical Investigation on Microstructure of the Novel 24R-Type LPSO Phase in Mg97Zn1Y2 Alloy", Advanced Materials Research, Vols. 233-235, pp. 2359-2366, 2011