Structure, electronic and thermoelectric properties of novel cubic Ir3V(1-x)Tix (x= 0.125, 0.25, 0.75, 0.875) refractory materials for high temperature applications

The present theoretical study focuses on the impact of titanium on Ir3V, a potential high temperature structural material that could find applications in the field of gas turbine engines and blades, aerospace industry, etc. Here we present the results of ab-initio investigations of structural, electronic and thermoelectric properties of newly designed cubic ternary intermetallic compounds namely Ir3V(1-x)Tix, where x = 0.125, 0.25, 0.75, 0.875. This is accomplished by using the Full -Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of Density Functional Theory (DFT) and with the PBE-GGA exchange-correlation potential. Calculated ground-state properties such as lattice constant and other parameters for the binary compounds viz., Ir3V and Ir3Ti are found to be compatible with the available results. The electronic properties have been determined in terms of band structures, total and partial density of states (DOSs) and Fermi surfaces plots, which demonstrate the metallic behaviour of the compounds under study. Charge density plots revealed the presence of ionic bonding and very weak covalent bonding that depicts the ductile nature of the material. Seebeck Coefficient, electrical conductivity and power factor values of the newly designed ternary materials viz., Ir3Ti0.125V0.875, Ir3Ti0.25V0.75, Ir3Ti0.75V0.25, Ir3Ti0.875V0.125 along with binary Ir3V and Ir3Ti materials are computed and presented.