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

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          Abstract

          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 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find 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.

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          High-Entropy Alloys: A Critical Review

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            Monte carlo study of the phase diagrams of binary alloys with face centered cubic lattice structure

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              Lattice Softening, Phase Stability and Elastic Anomaly of the β-Au-Cu-Zn Alloys

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                Author and article information

                Journal
                1510.01543
                10.1103/PhysRevB.93.024203

                Condensed matter

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