The electronic, elastic and structural properties of Pd–Zr intermetallic

▸ PdZr2 compound is stable, relative to other compounds in Pd–Zr system. ▸ As Pd increases, enthalpy of formation gradually increased except Pd4Zr3. ▸ Average atomic bond strength of Pd3Zr is larger than most of another compounds. ▸ Pd–Zr intermetallics are ductile in nature except Pd2Zr. ▸ Trend of ductileness follows the order of PdZr (B2)>PdZr (B33)>PdZr2>Pd3Zr. A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energetic, electronic structures and elastic properties of intermetallic compounds of Pd–Zr system. The Enthalpies of formation, the cohesive energies and elastic constants of these compounds were estimated from the electronic structure calculations and their structural stability was also analyzed. The results show that the PdZr2 compound is stable, relative to other compounds, and as the concentration of Pd increases, the enthalpy of formation gradually increased except Pd4Zr3. The calculated elastic constants are then used to estimate mechanical properties of Pd–Zr intermetallics compounds. The brittle/ductile behavior is assessed by analyzing the phenomenological formula G/B of shear modulus (G) over bulk modulus (B). The new knowledge from this study could be used for future development of Pd–Zr system.