Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys

Dongyan Liu; Xuefeng Dai; Xiaohong Wen; Gaowu Qin; Xiangying Meng

doi:10.1016/j.dib.2015.05.011

Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys

Data Brief. 2015 May 27:4:190-2. doi: 10.1016/j.dib.2015.05.011. eCollection 2015 Sep.

Authors

Dongyan Liu¹, Xuefeng Dai¹, Xiaohong Wen², Gaowu Qin², Xiangying Meng³

Affiliations

¹ College of Sciences, Northeastern University, Shenyang 110819, China.
² Key Laboratory for Anisotropy and Texture of Materials (MOE), Northeastern University, Shenyang 110819, China.
³ College of Sciences, Northeastern University, Shenyang 110819, China ; Key Laboratory for Anisotropy and Texture of Materials (MOE), Northeastern University, Shenyang 110819, China.

Abstract

The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag) alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT) [1]. A complete list of the optimized crystallographic information (in cif format) of the predicted intermetallic phases is presented here. The data is related to "Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag ) alloys" by Liu et al. [2].