Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects

The solid-state region of the Ni-Al phase diagram is predicted from first-principles calculations and Monte Carlo simulations through cluster expansion formalism. In addition to formation enthalpy configurational entropy, vibrational entropy magnetic are included calculate Gibbs free energy each phase. computed in excellent agreement with experimentally accepted provides information about boundary between AlNi3 Ni below 300 K. These results demonstrate potential this methodology determine accurately alloys technological interest. Finally, contributions effects overall stability solubility different phases analyzed independently.