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Computer generation of binary and ternary phase diagrams via a convex hull method

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Journal of Phase Equilibria

Abstract

A rapid computational technique for determining equilibrium phase diagrams of multicomponent systems by constructing the convex hull of the free energy surface is introduced. Rather than calculating tangent lines or planes, this method guarantees a convex representation of the equilibrium free energy surface on a discrete set of points in composition space. Although the accuracy of these phase diagrams is limited by the spacing of points, there are no restrictions on the number or types of free energy functions that may be considered; functions with singular or unknown derivatives may even be used. This method is then applied to generate several model binary and ternary phase diagrams.

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Authors and Affiliations

  1. Dept. of Physics, Massachusetts Institute of Technology, 02139, Cambridge, MA

    D. D. Lee

  2. Dept. of Metallurgical and Materials Engineering, Michigan Technological University, 49931, Houghton, MI

    J. H. Choy & J. K. Lee

Authors
  1. D. D. Lee
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  2. J. H. Choy
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  3. J. K. Lee
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Lee, D.D., Choy, J.H. & Lee, J.K. Computer generation of binary and ternary phase diagrams via a convex hull method. JPE 13, 365–372 (1992). https://doi.org/10.1007/BF02674981

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  • DOI: https://doi.org/10.1007/BF02674981

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