Anisotropy of elasticity and minimum thermal conductivity of monocrystal M4AlC3 (M=Ti, Zr, Hf)

doi:10.1088/1674-1056/23/9/096201

Abstract The elastic constants, elastic anisotropy index, and anisotropic fractional ratios of Ti₄AlC₃, Zr₄AlC₃, and Hf₄AlC₃ are studied by using a plane wave method based on density functional theory. All compounds are characterized by the elastic anisotropy index. The bond length, population, and hardness of the three compounds are calculated. The degrees of hardness are then compared. The minimum thermal conductivity at high temperature limitation in the propagation direction of [0001] (0001) is calculated by the acoustic wave velocity, which indicates that the thermal conductivity is also anisotropic. Finally, the electronic structures of the compounds are analyzed numerically. We show that the bonding of the M₄AlC₃ lattice exhibits mixed properties of covalent bonding, ionic bonding, and metallic bonding. Moreover, no energy gap is observed at the Fermi level, indicating that various compounds exhibit metallic conductivity at the ground state.

Keywords: elastic property anisotropy thermal conductivity electronic structure

Received: 14 November 2013
Revised: 24 February 2014
Accepted manuscript online:

PACS:	62.20.D-	(Elasticity)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	74.25.Bt	(Thermodynamic properties)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51171156), CSTC2012GGYS5001, and CSTC2013JCYJYS5002.

Corresponding Authors: Chen Zhi-Qian
E-mail: chen_zq@swu.edu.cn

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Ding Ai-Ling (丁艾玲), Li Chun-Mei (李春梅), Wang Jin (王瑨), Ao Jing (敖靖), Li Feng (李凤), Chen Zhi-Qian (陈志谦) Anisotropy of elasticity and minimum thermal conductivity of monocrystal M₄AlC₃ (M=Ti, Zr, Hf) 2014 Chin. Phys. B 23 096201

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Anisotropy of elasticity and minimum thermal conductivity of monocrystal M4AlC3 (M=Ti, Zr, Hf)

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Anisotropy of elasticity and minimum thermal conductivity of monocrystal M₄AlC₃ (M=Ti, Zr, Hf)