Ab initio study of structural, electronic, and thermal properties of Ir1-xRhx alloys

Abstract

The structural, electronic, mechanical and thermal properties of Ir1-xRhx alloys were studied systematically using ab initio density functional theory at different concentrations (x =; 0.00, 0.25, 0.50, 0.75, 1.00). A Special Quasirandom Structure method was used to make alloys having FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentrations. The electronic properties substantiate the metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculatedthethermalpropertiessuchasDebyetemperatures,vibrationenergy,entropy,constant-volumespeci fic heat and internal energy. The ab initio linear-response method was used to calculate phonon densities of states.