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First-principles study of phase stability in Cu-Zn substitutional alloys
Physical Review Letters (1991)
  • P. E. A. Turchi, Lawrence Livermore National Laboratory
  • M. Sluiter, Lawrence Livermore National Laboratory
  • F. J. Pinski, University of Cincinnati
  • Duane D. Johnson, Sandia National Laboratories
  • D. M. Nicholson, Oak Ridge National Laboratory
  • G. M. Stocks, Oak Ridge National Laboratory
  • J. B. Staunton, University of Warwick
A parameter-free approach to phase stability in Cu-Zn substitutional alloys is shown to describe order-disorder phenomena and structural transformations with remarkable accuracy. The method is based on a multiple-scattering description of the electronic structure properties of the random alloy. Configurational order is treated within the generalized perturbation method and the concentration-functional theory. Thermodynamical properties of α and β brasses are derived from the cluster variation method. This advanced scheme is of general validity and is expected to yield similarly accurate results for other Hume-Rothery alloys.
Publication Date
September 23, 1991
Publisher Statement
Copyright 1991 American Physical Society
Citation Information
P. E. A. Turchi, M. Sluiter, F. J. Pinski, Duane D. Johnson, et al.. "First-principles study of phase stability in Cu-Zn substitutional alloys" Physical Review Letters Vol. 67 Iss. 13 (1991)
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