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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Detalles Bibliográficos
Autores principales: Liu, Dongyan, Dai, Xuefeng, Wen, Xiaohong, Qin, Gaowu, Meng, Xiangying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2015
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4510453/
https://www.ncbi.nlm.nih.gov/pubmed/26217787
http://dx.doi.org/10.1016/j.dib.2015.05.011
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author Liu, Dongyan
Dai, Xuefeng
Wen, Xiaohong
Qin, Gaowu
Meng, Xiangying
author_facet Liu, Dongyan
Dai, Xuefeng
Wen, Xiaohong
Qin, Gaowu
Meng, Xiangying
author_sort Liu, Dongyan
collection PubMed
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].
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spelling pubmed-45104532015-07-27 Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys Liu, Dongyan Dai, Xuefeng Wen, Xiaohong Qin, Gaowu Meng, Xiangying Data Brief Data Article 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]. Elsevier 2015-05-27 /pmc/articles/PMC4510453/ /pubmed/26217787 http://dx.doi.org/10.1016/j.dib.2015.05.011 Text en © 2015 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Liu, Dongyan
Dai, Xuefeng
Wen, Xiaohong
Qin, Gaowu
Meng, Xiangying
Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys
title 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_short 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
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4510453/
https://www.ncbi.nlm.nih.gov/pubmed/26217787
http://dx.doi.org/10.1016/j.dib.2015.05.011
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