Insights into the unrevealed physical properties of Sc2Al2C3 compared with other Sc-Al-C systems via ab-initio investigation

Abstract

In this study, an attempt has been made to explore the physical characteristics of Sc₂Al₂C₃, including a first-time investigation of elastic anisotropy, thermodynamic, and optical properties. The physical properties of other Sc-Al-C systems have also been compared. The elastic constants and phonon dispersion curves confirmed the mechanical and dynamical stabilities of Sc₂Al₂C₃, and the estimated lattice parameters agreed well with the experimental results. The semiconducting behavior of Sc₂Al₂C₃ has been confirmed by band structure and density of states calculations. An in-depth discussion is presented on the melting point, minimum thermal conductivity, and the Debye temperature. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (C_v) are also computed from the phonon density of states. The dielectric constant, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function have also been calculated for the first time. Band structure calculations and optical parameters complement each other very well.