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

Khan, Suffian N.; Eisenbach, Markus

doi:10.1103/PhysRevB.93.024203

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

Journal Article · Mon Jan 25 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.024203· OSTI ID:1235839

Khan, Suffian N. ^[1]; Eisenbach, Markus ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We perform a Wang-Landau Monte Carlo simulation of a Cu_0.5Zn_0.5 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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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1235839

Alternate ID(s):: OSTI ID: 1235961

Journal Information:: Physical Review B, Vol. 93, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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