A DFT investigation of the structural, mechanical, thermodynamic, and electronic properties of Zr2PbC MAX phase

  • S. T. Ahams, A. Shaari, R. Ahmed, N. F. Abdul Pattah, M. C. Idris, Bakhtiar Ul Haq


First principles (FP) calculations were used with generalized gradient approximation and local density approximation, to examine the lattice, elastic, thermodynamic and electronic properties of the totally relaxed Zr2PbC MAX compound. The lattices a (Å) and c (Å) were obtained by optimizing the unit cell volume V (Å3) .  Results of energy bands and total density of states demonstrates that Zr2PbC is a metal. A stress-strain method has been employed to study the elastic constants (Cij). The elastic properties of bulk, shear, young's moduli (B, G, Y), Poisson’s ratio (η), Vickers hardness (Hv), density, average velocities,  and Debye temperature were calculated under the Voigt-Reuss-Hill approximations. Following the Born stability criteria, Zr2PbC was found to be stable, elastically anisotropic, ductile, and thermally conductive owing to its elevated Debye temperature, and density of states.