New MAX Phase Compound Mo2TiAlC2: First-principles Study

TL;DR

This paper presents a comprehensive first-principles analysis of the new MAX phase compound Mo2TiAlC2, detailing its structural, elastic, electronic, and optical properties to evaluate its potential applications.

Contribution

It provides the first theoretical investigation of Mo2TiAlC2, including detailed calculations of its stability, mechanical, electronic, and optical characteristics.

Findings

Mo2TiAlC2 is mechanically stable and metallic.

High density of states at the Fermi level dominated by Mo 4d states.

Potential use as a solar heat shielding material.

Abstract

A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural, elastic, electronic and optical properties of Mo2TiAlC2. To confirm mechanical stability, the elastic constants Cij are calculated. Other elastic parameters such as bulk modulus, shear modulus, compressibility, Young modulus, anisotropic factor, Pugh ratio, Poisson ratio are also calculated. The energy band structure and density of states are calculated and analyzed. The results show that the electrical conductivity is metallic with a high density of states at the Fermi level in which Mo 4d states dominate. Furthermore, the optical properties such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity are also calculated. Its reflectance spectrum shows that it has the potential to be used as a promising shielding material to avoid solar heating.