Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

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成果类型：

期刊论文

作者：

J. Zhang;C. Mao;C.G. Long;J. Chen;K. Tang;...

通讯作者：

J. Zhang<&wdkj&>C. Mao

作者机构：

[Mao C.; Long C.G.; Tang K.; Zhang M.J.] Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, The Education Department of Hunan Province, Changsha University of Science and Technology, Changsha, 410114, China

[Chen J.] Key Laboratory of Efficient and Clean Energy Utilization, College of Hunan Province, Changsha University of Science and Technology, Changsha, 410114, China

[Peng P.] College of Materials Science and Engineering, Hunan University, Changsha, 410082, China

[Zhang J.] Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, The Education Department of Hunan Province, Changsha University of Science and Technology, Changsha, 410114, China<&wdkj&>Key Laboratory of Efficient and Clean Energy Utilization, College of Hunan Province, Changsha University of Science and Technology, Changsha, 410114, China

通讯机构：

[J. Zhang; C. Mao] K

Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, The Education Department of Hunan Province, Changsha University ofScience and Technology, Changsha 410114, China<&wdkj&>Key Laboratory of Efficient and Clean Energy Utilization, College of Hunan Province, Changsha University of Science and Technology, Changsha 410114, China<&wdkj&>Key Laboratory of Lightweight and Reliability Technology for Engineering Vehicle, The Education Department of Hunan Province, Changsha University ofScience and Technology, Changsha 410114, China

语种：

英文

关键词：

Magnesium alloys;Intermetallics;Phase stability;Elastic properties;Electronic structure

期刊：

镁合金学报(英文)

ISSN：

2213-9567

年：

2015

卷：

期：

页码：

127-133

DOI：

10.1016/j.jma.2015.03.003

基金类别：

This work was financially supported by the National Natural Science Foundation of China (No. 51401036 ), the Hunan Provincial Natural Science Foundation of China (No. 14JJ3086 ), the Research Foundation of Education Bureau of Hunan Province (No. 12B001 ) and the Key Laboratory of Efficient and Clean Energy Utilization, College of Hunan Province (No. 2015NGQ005 ).

机构署名：

本校为第一且通讯机构

院系归属：

汽车与机械工程学院

能源与动力工程学院

摘要：

The phase stability, elastic properties and electronic structures of three typical Mg-Y intermetallics including Mg24Y5, Mg2Y and MgY are systematically investigated using first-principles calculations based on density functional theory. The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values. The calculated cohesive energies and formation enthalpies show that either phase stability or alloying ability of the three intermetallics is gradually enhanced with increasing ...

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Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

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