Cohesive, elastic and anisotropic properties of s-, p- and d-block fission metals substituted Fe–Zr intermetallics

Abstract

Density functional theory (DFT) based calculations are performed to study cohesive, elastic and anisotropic properties of c-Fe2Zr, t-FeZr2 and o-FeZr3 phases in the presence of s-, p- and d-block fission metals (FMs), viz. Rb, Sr, Cs, Ba, In, Sn, Sb, Te, Y, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd. The FM substituted intermetallics are found to be thermodynamically stable owing to their negative formation energy. The Gibbs free energy of mixing is calculated to find the solubility of these FMs in these intermetallics. The calculated single crystal elastic constants suggest that all the FM substituted phases are mechanically stable. We also report the change in polycrystalline elastic moduli, viz. bulk, shear and Young moduli of the pristine intermetallics on incorporation of these FMs. The substitution of FMs in the FeZr2 phase increases its intrinsic ductility; while that in FeZr3 phase decreases it. The degree of anisotropy exhibited by the intermetallics follow the order FeZr2> FeZr3> Fe2Zr. The substitution of FMs does not affect the anisotropic behavior of Fe2Zr and FeZr2 phases, but slightly changes that of FeZr3 phase. Finally, the potential of these intermetallics to incorporate the FMs is discussed.