First-principles study of the Cu-Pd phase diagram

Abstract The equilibrium phase diagram of a Cu-Pd alloy has been computed using cluster expansion and Monte Carlo simulation methods combined with density functional theory. The computed phase boundaries show basic features that are consistent with the experimentally reported phase diagram. Without vibrational free energy contributions, the order-disorder transition temperature is underestimated by 100 K and the critical point is inconsistent with experimental result. The addition of vibrational free energy contributions yields a more qualitatively correct Cu-Pd phase diagram in the Cu rich region.