A first principles study of cohesive, elastic and electronic properties of binary Fe–Zr intermetallics.

Density functional theory (DFT) based first-principles investigation has been performed to study the cohesive, elastic and electronic properties of Fe–Zr binary intermetallics across the composition range. Our initial calibration of underlying DFT approximations provides good agreement of lattice parameters and bulk moduli with experimental results. Ground state stability analysis indicates C15-Fe 2 Zr Laves phase to be the most stable and t-FeZr 2 to be more stable than c-FeZr 2 . All Fe–Zr intermetallics are mechanically stable as estimated from their calculated elastic constants. The calculated elastic moduli, in general, decrease with increasing Zr concentration. Anisotropies in bulk, shear and Young moduli are also presented. All the binary intermetallic phases exhibit G/B value of less than 0.57 and hence are ductile due to the presence of dominant metallic bonding arising from Fe d –Zr d interactions with a small component of covalent character. [ABSTRACT FROM AUTHOR]