Structural, electronic and elastic properties of Y3AlC3, YAl3C3 and Y3AlC via first principles study
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- 作者：Xianfeng Hao ; xfhao@ysu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Peng Jia ; Yanli Cui ; Jing Wang ; Faming Gao ; Yuqing Qiao ; qiaoyq@ysu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：First principles calculations ; Electronic structure ; Elastic constants
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：658
- 期：Complete
- 页码：1025-1030
- 全文大小：932 K
文摘
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Structural, elastic and electronic properties of three Y–Al–C compounds are studied.
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The strength of hexagonal YAl3C3 is superior to orthorhombic Y3AlC3 and cubic Y3AlC.
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Directional, strong covalent bonding between Al and C atoms is the determining factor.
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The elastic anisotropy is discussed by evaluating the elastic stiffness constants.