Density-functional Monte-Carlo simulation of CuZn order-disorder transition

We perform a Wang-Landau Monte-Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5×5×5 body-centered-cubic supercell. Each time step uses energies calculated from density-functional theory via the all-electron Korringa-Kohn-Rostoker method and self-consistent potentials. Here we find that CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific heat, and short-range order as a function of internal energy.