First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Wen-Cheng Hu; Yong Liu; De-Jiang Li; Xiao-Qin Zeng; Chun-Shui Xu

doi:10.1016/j.commatsci.2013.10.029

Author(s)

Wen-Cheng Hu
Yong Liu
De-Jiang Li
Xiao-Qin Zeng
Chun-Shui Xu

Detail(s)

Original language	English
Pages (from-to)	27-34
Journal / Publication	Computational Materials Science
Volume	83
Publication status	Published - 2014
Externally published	Yes

Link(s)

DOI	DOI https://doi.org/10.1016/j.commatsci.2013.10.029 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-84888357478&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(f1fc11da-0ae9-43de-a9ed-6637b06d1973).html

Abstract

Structural, mechanical and electronic properties of Laves phases Al ₂Zr and Al₂Hf with C14-type structure were investigated by performing the first-principle calculations. The calculated equilibrium structural parameters agree closely with available experimental values. Mechanical parameters, such as bulk modulus B, shear modulus G, Young's modulus E and the Poisson's ratio ν are determined within the framework of the Voigt-Reuss-Hill approximation. We show that both Al₂Zr and Al ₂Hf are mechanically stable and brittle with the estimation from the Poisson's ratio and the B/G relationship. The mechanical anisotropies of the two phases are discussed in detail using several different anisotropic indexes and factors, showing that the anisotropy degree of Al₂Hf is slightly larger than that of Al₂Zr. In addition, the Debye temperature and anisotropic sound velocity of the two phases are predicted. Finally, the electronic structures are determined to reveal the bonding characteristics of both phases. These results are helpful to deepen the understanding of the physical and chemical nature of C14-type Al₂Zr and Al₂Hf. © 2013 Elsevier Ltd. All rights reserved.

Research Area(s)

Electronic structure, First-principles calculations, Laves phase, Mechanical properties

Citation Format(s)

[ RIS ] [ BibTeX ]

First-principles study of structural and electronic properties of C14-type Laves phase Al₂Zr and Al₂Hf. / Hu, Wen-Cheng; Liu, Yong; Li, De-Jiang et al.
In: Computational Materials Science, Vol. 83, 2014, p. 27-34.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Hu, W-C, Liu, Y, Li, D-J, Zeng, X-Q & Xu, C-S 2014, 'First-principles study of structural and electronic properties of C14-type Laves phase Al₂Zr and Al₂Hf', Computational Materials Science, vol. 83, pp. 27-34. https://doi.org/10.1016/j.commatsci.2013.10.029

Hu, W.-C., Liu, Y., Li, D.-J., Zeng, X.-Q., & Xu, C.-S. (2014). First-principles study of structural and electronic properties of C14-type Laves phase Al₂Zr and Al₂Hf. Computational Materials Science, 83, 27-34. https://doi.org/10.1016/j.commatsci.2013.10.029

Hu WC, Liu Y, Li DJ, Zeng XQ, Xu CS. First-principles study of structural and electronic properties of C14-type Laves phase Al₂Zr and Al₂Hf. Computational Materials Science. 2014;83:27-34. doi: 10.1016/j.commatsci.2013.10.029

Hu, Wen-Cheng ; Liu, Yong ; Li, De-Jiang et al. / First-principles study of structural and electronic properties of C14-type Laves phase Al₂Zr and Al₂Hf. In: Computational Materials Science. 2014 ; Vol. 83. pp. 27-34.