article · High Pressure Research
This study investigates the structural, mechanical and thermodynamic properties of MAX phase compounds Zr<sub>2</sub>GeN and Zr<sub>2</sub>GeF under pressure ranging from 0 to 18 GPa using DFT. The simulations were performed with the VASP code integrated into the MedeA software. The equilibrium lattice parameters and elastic constants confirm that both compounds have structural and mechanical stability. The negative formation and cohesive energies suggest that the two compounds are synthesizable and energetically stable. Zr<sub>2</sub>GeN is stiffer and less compressible than Zr<sub>2</sub>GeF because its Young's and bulk moduli are higher. Thermodynamic analysis shows that heat capacities (C<sub>V</sub> and C<sub>P</sub>) increase with temperature, while the Grüneisen parameter decreases with pressure, indicating enhanced lattice stability. The findings offer valuable insights into how Zr-based MAX phases behave under pressure and may support the development of materials for high-pressure, high-temperature applications.
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DOI: 10.1080/08957959.2025.2608827
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