Exploring highly energetic quaternary double transition metal MAX phase M2ScSiC2 (M = Ti, and V) compositions along with ab-initio assessments

[Display omitted] •We utilized the full potential linearized augmented plane wave (FP-LAPW) technique to comprehensively investigate the mechanical, structural, electrical, and thermodynamic characteristics of M2ScSiC2 (M = Ti, and V).•In ground state the α-polymorph structures of our compounds are stable than the β-polymorph structures. Notably, calculation of the formation energy, elastic constants (Cij), and phonon band structure has confirmed with certainty compounds are thermodynamically, and mechanically stable.•We found that M2ScSiC2 (M = Ti, V) have a brittle in nature. The high melting points and Debye temperatures exhibited by our compounds render them well-suited for applications in hostile environments.•An examination of the electronic structure confirmed metallic behavior. Additionally, thermodynamic characteristics, such as the heat capacity at the Debye temperature and constant volume, were explored over the region between 0 and 1500 K in temperature and under high pressure conditions ranging from 0 to 30 GPa, respectively. 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 M2ScSiC2 (M = Ti, V). Our findings indicate that the α-polymorph structures of these compounds are more stable than the β-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 M2ScSiC2 (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.