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

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. lculated 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.