Abstract
The present work provides theoretical and experimental studies on the mechanical properties of Ir3V1-xTix (x = 0, 0.125, 0.250, 0.75, 0.875, 1) refractory intermetallic compounds. The ground state structural and elastic properties were computed using first-principles calculation based on density functional theory (DFT) within the generalized gradient approximation. The lattice parameter of Ir3V1-xTix calculated by total energy minimization increases with Ti, consistent with experimental results. Among the various ternary composition Ir3V0.25Ti0.75 alone exhibits Cauchy’s pressure, shear modulus/bulk modulus (G/B) ratio and Poisson ratio in the ductile range. Young’s modulus and hardness were experimentally measured in this compound less than Ir3V, qualitatively match the theoretical predictions.
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