Density functional prediction of the structural, elastic, electronic, and thermodynamic properties of the cubic and hexagonal (c, h)-Fe2Hf

The structural, elastic, electrical, and thermodynamic characteristics of Fe2Hf cubic and hexagonal phases with space group Fd-3m and P63/mmc are presented using the generalized gradient approximations. The k-points mesh density and plane-wave energy cut-off accomplish the energy convergence. The computed equilibrium parameters are closer to the theoretical data. The elastic tensor and crystal anisotropy of ultra-incompressible Fe2Hf are computed in a wide pressure range. The isothermal and adiabatic bulk modulus, as well as the heat capacity of Fe2Hf is successfully calculated utilizing the quasi-harmonic Debye Model. The Fd-3m and P63/mmc Fe2Hf structures are stable in the studied pressure range.