Mechanical and thermodynamic properties of cubic YH2 under high pressure：Prediction from first-principles study

doi:10.1088/1674-1056/23/4/046201

Abstract First-principles calculations are used to investigate the mechanical and thermodynamic properties of cubic YH₂ at different pressures and temperatures. The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a and bulk modulus B are in good accordance with the available experimental values. According to the Born-Huang criteria for mechanical stability, elastic constants are calculated from the strain-induced stress method in a pressure range from 0 to 67.1 GPa. Isotropic wave velocities and sound velocities are discussed in detail. It is found that the Debye temperature decreases monotonically with the increase of pressure and that YH₂ has low anisotropy in both longitudinal and shear-wave velocities. The calculated elastic anisotropic factors indicate that YH₂ has low anisotropy at zero pressure and that its elastic anisotropy increases as pressure increases. Through the quasi-harmonic Debye model, in which phononic effects are considered, the thermodynamic properties of YH₂, such as the relations of (V-V₀)/V₀ to the temperature and the pressure, the dependences of heat capacity C_v and thermal expansion coefficient αon temperature and pressure ranging from 0 to 2400 K and from 0 to 65 GPa, respectively, are also discussed.

Keywords: YH₂ density functional theory mechanical properties thermodynamic properties quasi-harmonic Debye model

Received: 28 July 2013
Revised: 30 October 2013
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	67.25.bd	(Thermodynamic properties)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

Corresponding Authors: Cheng Xin-Lu
E-mail: chengxl@scu.edu.cn

About author: 62.20.de; 67.25.bd; 71.15.Mb

Cite this article:

Li Zhen-Li (李贞丽), Cheng Xin-Lu (程新路) Mechanical and thermodynamic properties of cubic YH₂ under high pressure：Prediction from first-principles study 2014 Chin. Phys. B 23 046201

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Mechanical and thermodynamic properties of cubic YH2 under high pressure：Prediction from first-principles study

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Mechanical and thermodynamic properties of cubic YH₂ under high pressure：Prediction from first-principles study