Journal of Phase Equilibria and Diffusion

, Volume 28, Issue 2, pp 158–166 | Cite as

Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System

  • Shihuai Zhou
  • Yi Wang
  • Frank G. Shi
  • Ferdinand Sommer
  • Long-Qing Chen
  • Zi-Kui Liu
  • Ralph E. NapolitanoEmail author
Basic and Applied Research


The phase equilibria associated with the binary Cu-Mg system are analyzed by applying results from first-principles calculations to a general solution thermodynamics treatment. Differing from previously reported models, we employ a four-species association model for the liquid, while the terminal and intermediate solid phases are modeled as substitutional solutions with one or two sublattices, respectively. The zero-Kelvin enthalpies of formation for the intermediate compounds, Cu2Mg-C15 (cF24) and CuMg2-Cb (oF48) are computed using the Vienna Ab-initio Simulation Package (VASP). The Gibbs free energy functions for the individual phases are evaluated, and the resulting binary phase diagram is presented over the full composition range. While the phase diagram we propose exhibits only modest deviation from previously reported models of phase equilibria, our treatment provides better agreement with experimental reports of heat capacity and enthalpy of mixing, indicating a more self-consistent thermodynamic description of this binary system.


thermodynamics phase diagram phase equilibria 



Work at the Ames Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, under Contract No. DE-AC02-07CH11358.


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Copyright information

© ASM International 2007

Authors and Affiliations

  • Shihuai Zhou
    • 1
    • 4
  • Yi Wang
    • 1
  • Frank G. Shi
    • 2
  • Ferdinand Sommer
    • 3
  • Long-Qing Chen
    • 1
  • Zi-Kui Liu
    • 1
  • Ralph E. Napolitano
    • 4
    • 5
    Email author
  1. 1.Department of Materials Science and EngineeringThe Pennsylvania State UniversityUniversity ParkUSA
  2. 2.Department of Chemical Engineering and Materials ScienceUniversity of CaliforniaIrvineUSA
  3. 3.Max-Planck-Institute for Metals ResearchStuttgartGermany
  4. 4.Materials & Engineering Physics Program, Ames LaboratoryUSDOEAmesUSA
  5. 5.Department of Materials Science and EngineeringIowa State UniversityAmesUSA

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