Structural, optical, and thermal properties of MAX-phase Cr₂AlB₂

Abstract

First-principles calculations of the structural, optical, and thermal properties of Cr₂AlB₂ are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr₂AlB₂ is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr₂AlB₂ is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr₂AlB₂ are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 ų at T = 300 K, P = 0 GPa. The ability of Cr₂AlB₂ to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr₂AlB₂ shows that the static dielectric function of Cr₂AlB₂ is 53.1, and the refractive index n₀ is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr₂AlB₂, Cr₂AlB₂ changes from metallic to dielectric material.

Keywords

electronic structure / optical properties / first-principles calculations / Cr2AlB2 / thermal properties

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