Kishida Kyosuke, Nagai Kaito, Matsumoto Akihide, Inui Haruyuki
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan ; Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan.
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan.
Data Brief. 2015 Sep 25;5:314-20. doi: 10.1016/j.dib.2015.09.005. eCollection 2015 Dec.
The crystal structures of highly-ordered Mg-Zn-Y long-period stacking-ordered (LPSO) phases with the 18R, 14H and 10H-type stacking sequences have been investigated by atomic-resolution scanning transmission electron microscopy (STEM) and transmission electron microscopy (Kishida et al., 2015) [1]. This data article provides supporting materials for the crystal structure analysis based on the crystallographic theory of the order-disorder (OD) structure and the crystallographic information obtained through the structural optimization for various simple polytypes of the highly-ordered Mg-Zn-Y LPSO phases with the 18R, 14H and 10H-type stacking sequences by first-principles density functional theory (DFT) calculations.
通过原子分辨率扫描透射电子显微镜（STEM）和透射电子显微镜研究了具有18R、14H和10H型堆积序列的高度有序Mg-Zn-Y长周期堆垛有序（LPSO）相的晶体结构（岸田等人，2015年）[1]。本数据文章基于有序-无序（OD）结构的晶体学理论以及通过第一性原理密度泛函理论（DFT）计算对具有18R、14H和10H型堆积序列的高度有序Mg-Zn-Y LPSO相的各种简单多型体进行结构优化所获得的晶体学信息，为晶体结构分析提供了支持材料。
