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The structural, electronic, mechanical and thermal properties ofIr$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio densityfunctional 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 havingFCC structure with four atoms per unit cell. The ground state properties suchas lattice constant and bulk modulus were calculated to find the equilibriumatomic position for stable alloys. The calculated ground state properties arein good agreement with the experimental and previously presented othertheoretical data. The electronic band structure and density of states werecalculated to study the electronic properties for these alloys at differentconcentrations. The electronic properties substantiate the metallic behavior ofalloys. The first principle density functional perturbation theory asimplemented in quasiharmonic approximation was used for the calculation ofthermal properties. We have calculated the thermal properties such as Debyetemperatures, vibration energy, entropy, constant-volume specific heat andinternal energy. The ab initio linear-response method was used to calculatephonon densities of states.

Ab initio study of structural, electronic, and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys