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

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

摘要/Abstract

摘要： 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.

关键词: YH₂ density functional theory, mechanical properties, thermodynamic properties, quasi-harmonic Debye model

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.

Key words: YH₂ density functional theory, mechanical properties, thermodynamic properties, quasi-harmonic Debye model

中图分类号: (Elastic moduli)

62.20.de

67.25.bd (Thermodynamic properties) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

李贞丽, 程新路. Mechanical and thermodynamic properties of cubic YH₂ under high pressure：Prediction from first-principles study[J]. 中国物理B, 2014, 23(4): 46201-046201.

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[J]. Chin. Phys. B, 2014, 23(4): 46201-046201.

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

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

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