First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

doi:10.1088/1674-1056/27/12/126201

Abstract

First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT₂Al₂₀ intermetallics exhibit the structural stability. The elastic moduli (B, G, E, and H_v) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson's ratio v and B/G demonstrate that LaT₂Al₂₀ intermetallics are all brittle materials. The anisotropy of elasticity and Young's modulus (three- and two-dimensional figures) indicate that LaT₂Al₂₀ compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT₂Al₂₀ intermetallics possess the better thermal physical properties than pure Al at high temperatures.

Keywords: LaT₂Al₂₀ intermetallics mechanical properties anisotropic properties dynamical and thermodynamic properties first-principles calculations

Received: 15 August 2018
Revised: 09 October 2018
Accepted manuscript online:

PACS:	62.20.-x	(Mechanical properties of solids)
	61.90.+d	(Other topics in structure of solids and liquids; crystallography)
	62.20.D-	(Elasticity)

Fund:

Project supported by the Program for Ph. D Start-up Fund of Liaoning Province of China (Grant No. 201601161).

Corresponding Authors: Xudong Zhang
E-mail: zxdwfc@163.com

Cite this article:

Shanyu Quan(权善玉), Xudong Zhang(张旭东), Cong Liu(刘聪), Wei Jiang(姜伟) First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds 2018 Chin. Phys. B 27 126201

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First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

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First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds