Elastic, electronic, optical, and thermodynamic properties of M₂SeC (M = Hf, Zr) under high pressure

The physical properties of the synthesized MAX phases M 2 SeC (M = Hf, Zr) have been investigated for first time using DFT method in pressure range 0–25 GPa. computed lattice parameters are consistent with earlier findings at ambient pressure. electronic band structure and energy dependent density states reveal metallic nature titled compounds. behavior remains unchanged within studied range. Possible changes mechanical between Hf Zr revealed by analyzing peaks (DOS) both Partial DOS is also considered under different pressures. compounds remain mechanically stable up to 25 Both elastically anisotropic brittle, but as increases GPa, brittleness materials decreases. At 5 10 however, exhibit a ductile behavior. optical compared those SeC. promising solar heat reflectors due their higher reflectivity low state. Different thermal properties, such Debye temperature, melting minimum conductivity, explored recognize suitability high-temperature applications. potential be used coating barriers, although better option.