A comprehensive first-principles insights into the physical properties of binary intermetallic Zr3Ir compound

We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr3Ir using the density functional theory (DFT). Many of the physical properties, including detailed direction dependent mechanical properties, hardness in different formalisms, Fermi surface topology, machinability, fracture toughness, optical properties, chemical bonding nature, and charge density distributions, are being investigated for the first time. According to this study, Zr3Ir exhibits ductile features, high machinability, significant metallic bonding, a small Vickers hardness with low Debye temperature, and a modest level of elastic anisotropy. Ductility, high level of machinability, and damage tolerance make this compound attractive for engineering applications. The mechanical and dynamical stabilities of Zr3Ir have been confirmed. The metallic nature of Zr3Ir is seen in the electronic band structures with a high electronic energy density of states at the Fermi level. The bonding nature has been explored by the charge density mapping and bond population analysis. Zr3Ir shows a remarkable electronic stability, as confirmed by the presence of a pseudogap in the electronic energy density of states at the Fermi level which is situated between the bonding and antibonding states. Energy dependent optical parameters show very good agreement with the electronic density of states profile. The reflectivity spectra reveal that Zr3Ir is a good reflector in the infrared and near-visible regions. Zr3Ir is an excellent ultra-violet (UV) radiation absorber. High refractive index at visible photon energies indicates that Zr3Ir could be used to improve the visual aspects of electronic displays. All the optical constants exhibit a moderate degree of anisotropy. Zr3Ir has a moderate melting point, high damage tolerance, and very low minimum thermal conductivity. The thermomechanical characteristics of Zr3Ir reveal that it is a potential thermal barrier coating material. The superconducting state parameters of Zr3Ir are also explored.