First-principles calculations for the structure and mechanical properties of IrxNby

The equilibrium lattice parameters, bulk modulus, shear modulus and elastic constant of IrxNby was calculated by ad initio plane-wave pseudopotential density functional theory and agreement between experimental and calculated values is good. According to the results and the experimental criterion raised by Pugh, It was significantly improved the ductility of IrxNby with the increasing of Nb. The results of enthalpy of formation and binding energy show that the structure of IrxNby is stable.