Exploring physical properties of layered ternary MAX phases Ti ₄ XC ₃ (X = Ga, Si) at high pressure for engineering applications

Recently, the nanolaminate ternary ceramics known as MAX phases have generated a lot of concern in modern technology. These kinds of materials have a special combination of metallic and ceramic characteristics because of their nanolaminate crystal structure. Due to this structure, these compounds show important characteristics, including extraordinary stiffness and strength at extreme temperatures, high electrical and thermal conductivity, high melting points, high elastic moduli, and damage tolerance. This research contained physical properties of new layer compounds Ti 4 XC 3 (X = Ga, Si) executed by the first-principles method, based on DFT simulation at different pressures. The constrictive phonon and negative formation enthalpy indicate that Ti 4 XC 3 (X = Ga, Si) are dynamically and structurally stable. The mechanically stable nature of Ti 4 XC 3 (X = Ga, Si) is verified by the examined elastic constants, which exhibit positive values and satisfy Born criteria. The elastic moduli, especially the polycrystalline moduli of Ti 4 XC 3 (X = Ga, Si), are predicted from the individual elastic constants. The high values of bulk and Young’s moduli indicate that both compounds show high stiffness characteristics. Pugh’s ratio and Poisson’s ratio show that Ti 4 SiC 3 exhibits a brittle nature up to 50 GPa; after that, it becomes ductile. Conversely, Ti 4 SiC 3 exhibits a brittle nature from 0 GPa up to 60 GPa. The higher values of hardness indicate that Ti 4 XC 3 (X = Ga, Si) are naturally hard materials. The band structure analysis proves the metallic behavior of TTi 4 XC 3 (X = Ga, Si). The elastic anisotropic factors show that these materials are anisotropic. Ti 4 XC 3 (X = Ga, Si) is a comparatively good thermal conductor due to its high Debye temperature. The high reflectivity in the infrared region demonstrates that we can use these materials as coating materials in the infrared region. The high absorption in the UV region suggests that Ti 4 XC 3 (X = Ga, Si) materials are significant for UV optoelectronic devices. Our findings demonstrate that these compounds have outstanding ceramic, mechanical, optoelectronic, solar, and elastic anisotropic qualities for use in the near future.