Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of...

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined Nb₂ScAC₂ MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C_ij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb₂ScAC₂ compound. Our compounds are brittle due to their Pugh's ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb₂ScAC₂ material is anisotropic, and Nb₂ScAlC₂ is harder than Nb₂ScSiC₂.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (C_v) and Debye temperature (ϴ_D) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries.