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Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System
Journal of Phase Equilibria and Diffusion
  • Shihuai Zhou, Iowa State University
  • Yi Wang, Pennsylvania State University
  • Frank G. Shi, University of California - Irvine
  • Ferdinand Sommer, Max-Planck-Institute
  • Long-Qing Chen, Pennsylvania State University
  • Zi-Kui Li, Pennsylvania State University
  • Ralph E. Napolitano, Iowa State University
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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.

This article is from Journal of Phase Equilibria and Diffusion 28 (2007): 158, doi:10.1007/s11669-007-9022-0. Posted with permission.

Copyright 2007 ASM International. This paper was published in Journal of Phase Equilibria and Dristribution, Vol. 28, Issue 2, pp. 158-166 and is made available as an electronic reprint with the permission of ASM International. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplications of any material in this paper for a fee or for commercial purposes, or modification of the content of this paper are prohibited.
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Shihuai Zhou, Yi Wang, Frank G. Shi, Ferdinand Sommer, et al.. "Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System" Journal of Phase Equilibria and Diffusion Vol. 28 Iss. 2 (2007) p. 158 - 166
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