Abstract
The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0–23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.
Highlights
“MAX-phase” is a family of layered transitional metal carbides and nitrides with general formula Mn+1AXn with n = 1–3, where M is an early transition metal, A is a group IIIA-IVA element, and X is either carbon or nitrogen[1]
In 1942, Halla and Thury first described MoAlB8, in 1966, Jeitschko et al.[9] discovered the MoAlB ternary transition metal boride and found that its structure was similar to the MAX phases
The all-electron projector augmented wave (PAW) method is an efficient method to be used in ab initio electronic structure calculations of periodic systems
Summary
Research shows that the MAX-phases possess attractive properties, combining the merits of metals and ceramics such as high melting temperature, high elastic stiffness, good machinability, and high thermal and electrical conductivity[4,5,6]. The equilibrium atomic structures of MoAlB are calculated and compared with the available experimental values by using the PAW method. Optical properties such as the dielectric function and the refractivity and electronic properties such as the density of states (DOS), the electron localization function (ELF) and the band structure were further investigated.
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