Structural, elastic, electronic and optical properties of metastable MAX phase Ti5SiC4 compound

Abstract

The MAX phase compound Ti₅SiC₄ has been theoretically studied using the first principles pseudo-potential plane wave method within the generalized gradient approximation (GGA). The structural, elastic (bulk modulus, shear modulus, compressibility, Young modulus, anisotropic factor, Pugh ratio, Poisson’s ratio), electronic and optical properties (dielectric function, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity) of Ti₅SiC₄ have been calculated. The energy band structure and density of states (DOS) are also calculated. The electrical conductivity is metallic with a high DOS at the Fermi level (E_F) with Ti 3d states dominating. The mechanical stability is confirmed using calculated elastic constants, C_ij. The reflectance spectrum of the compound shows that it can be used as a solar reflector.