Exploring highly energetic quaternary double transition metal MAX phase M 2 ScSiC 2 (M = Ti, and V) compositions along with ab-initio assessments

Recently, MAX phases have garnered significant technological interest due to their unique combination of ceramic and metallic properties. In this research, we utilized the full potential linearized augmented plane wave (FP-LAPW) technique to comprehensively investigate the mechanical, structural, electrical, and thermodynamic characteristics of M 2 ScSiC 2 (M = Ti, V). Our findings indicate that the alpha-polymorph structures of these compounds are more stable than the beta-polymorph structures at ground state. Notably, calculations of formation energy, elastic constants (Cij), and phonon band structures confirm that these compounds are thermodynamically and mechanically stable. We found that M 2 ScSiC 2 (M = Ti, V) exhibit a brittle nature. The high melting points and Debye temperatures of these compounds make them well-suited for applications in hostile environments, such as thermal barrier coatings. Furthermore, an examination of the electronic structure confirmed their metallic behavior. Additionally, we explored thermodynamic characteristics, such as heat capacity at the Debye temperature and constant volume, over a temperature range of 0 to 1500 K and under high-pressure conditions from 0 to 30 GPa. We anticipate that this research will inspire further experimental and theoretical investigations into these materials ' properties within the MAX phase community worldwide.