Structural, electronic and elastic properties of Y3AlC3, YAl3C3 and Y3AlC via first principles study

作者：Hao, Xianfeng^*; Jia, Peng; Cui, Yanli; Wang, Jing; Gao, Faming; Qiao, Yuqing

来源：Journal of Alloys and Compounds, 2016, 658: 1025-1030.

DOI：10.1016/j.jallcom.2015.10.259

• First principles calculations
• Electronic structure
• Elastic constants

First principles calculations are preformed to investigate the structural, elastic and electronic properties of orthorhombic Y3AlC3, hexagonal YAl3C3 as well as cubic Y3AlC. The computed equilibrium structural parameters are consistent with the available experimental data. According to the theoretical bulk and shear modulus, the strength of hexagonal YAl3C3 is superior to orthorhombic Y3AlC3 and cubic Y3AlC. Density of states and electron density analysis unravel the existence of the directional, strong covalent bonding between Al and C atoms as the main contribution to the advantage. In addition, the elastic anisotropy is discussed by evaluating the elastic stiffness constants.

• 出版日期2016-2-15
• 单位燕山大学