DFT Prediction of Structural and Physical Properties of CrAlC Under Pressure.

This work explores the physical properties of the MAX-phase material CrAlC through the application of density functional theory (DFT). The refined lattice parameters were determined through the minimization of the total energy. In order to explore the electronic properties and bonding features, we carried out computations on the band structure and charge density distribution. The calculated elastic constants () validated the mechanical stability of CrAlC. To assess the material's ductility or brittleness, we calculated Pugh's ratio, Poisson's ratio, and Cauchy pressure. The hardness was determined. This study examined the anisotropic behavior of CrAlC using directional analyses of its elastic properties and by computing relevant anisotropy indicators. We examined several key properties of CrAlC, including the Grüneisen parameter, acoustic characteristics, Debye temperature, thermal conductivity, melting point, heat capacity, Helmholtz free energy, entropy, and internal energy. Phonon dispersion spectra were analyzed to assess the dynamic stability of CrAlC.