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We have developed a methodology to study the thermodynamics of order-disordertransformations in n-component substitutional alloys that combinesnonequilibrium methods, which can efficiently compute free energies, with MonteCarlo simulations, in which configurational and vibrational degrees of freedomare simultaneously considered on an equal footing basis. Furthermore, byappropriately constraining the system, we were able to compute thecontributions to the vibrational entropy due to bond proportion, atomic sizemismatch, and bulk volume effects. We have applied this methodology tocalculate configurational and vibrational contributions to the entropy of theNi3Al alloy as functions of temperature. We found that the bond proportioneffect reduces the vibrational entropy at the order-disorder transition, whilethe size mismatch and the bond proportion effects combined do not change thevibrational entropy at the transition. We also found that the volume increaseat the order-disorder transition causes a vibrational entropy increase of 0.08kB/atom, which is significant when compared to the configurational entropyincrease of 0.27 kB/atom. Our calculations indicate that the inclusion ofvibrations reduces in about 30 percent the order-disorder transitiontemperature determined solely considering the configurational degrees offreedom.

A computational study of the configurational and vibrational contributions to the thermodynamics of substitutional alloys: the Ni3Al case