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Updated: Apr 6, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys
Dongyan Liu1, Xuefeng Dai1, Xiaohong Wen2
1College of Sciences, 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].
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