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

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

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 funct...

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Main Authors: Dongyan Liu, Xuefeng Dai, Xiaohong Wen, Gaowu Qin, Xiangying Meng
Format: Article
Language:English
Published: Elsevier 2015-09-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340915000797
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spelling doaj-5b0c7735213c4570bfdf401347d5ff3d2020-11-25T02:04:48ZengElsevierData in Brief2352-34092015-09-014C19019210.1016/j.dib.2015.05.011Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloysDongyan Liu0Xuefeng Dai1Xiaohong Wen2Gaowu Qin3Xiangying Meng4College of Sciences, Northeastern University, Shenyang 110819, ChinaCollege of Sciences, Northeastern University, Shenyang 110819, ChinaKey Laboratory for Anisotropy and Texture of Materials (MOE), Northeastern University, Shenyang 110819, ChinaKey Laboratory for Anisotropy and Texture of Materials (MOE), Northeastern University, Shenyang 110819, ChinaCollege of Sciences, Northeastern University, Shenyang 110819, ChinaThe 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].http://www.sciencedirect.com/science/article/pii/S2352340915000797
collection DOAJ
language English
format Article
sources DOAJ
author Dongyan Liu
Xuefeng Dai
Xiaohong Wen
Gaowu Qin
Xiangying Meng
spellingShingle Dongyan Liu
Xuefeng Dai
Xiaohong Wen
Gaowu Qin
Xiangying Meng
Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
Data in Brief
author_facet Dongyan Liu
Xuefeng Dai
Xiaohong Wen
Gaowu Qin
Xiangying Meng
author_sort Dongyan Liu
title Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title_short Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title_full Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title_fullStr Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title_full_unstemmed Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title_sort crystallographic information of intermediate phases in binary mg–x (x=sn, y, sc, ag) alloys
publisher Elsevier
series Data in Brief
issn 2352-3409
publishDate 2015-09-01
description 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].
url http://www.sciencedirect.com/science/article/pii/S2352340915000797
work_keys_str_mv AT dongyanliu crystallographicinformationofintermediatephasesinbinarymgxxsnyscagalloys
AT xuefengdai crystallographicinformationofintermediatephasesinbinarymgxxsnyscagalloys
AT xiaohongwen crystallographicinformationofintermediatephasesinbinarymgxxsnyscagalloys
AT gaowuqin crystallographicinformationofintermediatephasesinbinarymgxxsnyscagalloys
AT xiangyingmeng crystallographicinformationofintermediatephasesinbinarymgxxsnyscagalloys
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