The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

The Vanadium substitutions effect on physical properties of Zr2AlC MAX phase compounds have been studied using the first-principle method. The equilibrium ground states of properties were calculated and compared with available experimental, and theoretical data. The formation energy has been calculated in order to evaluate the stability of our compounds especially which are un-synthesized ones yet. The elastic constants are calculated by the Hex-elastic package and revealed that our compounds are mechanically stable. The obtained elastic modulus and anisotropy factor divulged that the compressibility along the a-axis is stronger than that along the c-axis. All the studied materials represent a strong elastic anisotropy. The macroscopic mechanical properties class the compounds as brittle, stiff, and hard materials. The electronic structure indicated that, all our compounds exhibit a metallic behavior, and this metallicity is due to the strong p-d covalent bonding. Furthermore, the effect of temperature, and pressure on the heat capacity, Debye's temperature, entropy, and the volume at ambient condition are calculated by the quasi-harmonic Debye model. It is important to emphasis that, the investigated properties of the quaternary MAX phase compounds have not been calculated. Therefore, our results can be considered as a first quantitative theoretical prediction. •Based on the first-principle calculation, the V-doped Zr2AlC compounds have been investigated.•The elastic stabilities reveal that these compounds are stable against any elastic deformations.•The mechanical properties class the studied compounds as Brittle, Stiff and hard materials.•The electronic structure analysis divulge that all our compounds exhibit a metallic behavior with strong p-d hybridization.