Abstract
An optimization technique based upon least squares regression is presented to permit the simultaneous analysis of diverse experimental binary thermodynamic and phase diagram data. Coefficients of polynomial expansions for the enthalpy and excess entropy of binary solutions are obtained which can subsequently be used to calculate the thermodynamic properties or the phase diagram. In an interactive computer-assisted analysis employing this technique, one can critically analyze a large number of diverse data in a binary system rapidly, in a manner which is fully self-consistent thermodynamically. Examples of applications to the Bi-Zn, Cd-Pb, PbCl2-KCl, LiCl-FeCl2, and Au-Ni binary systems are given.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
H. L. Lukas, E.-Th. Henig, and B. Zimmermann:Calphad Journal, 1977, vol. 1, p. 225.
P. Dörner, E.-Th. Henig, H. Krieg, H.L. Lucas, and G. Petzow:Calphad Journal, 1980, vol. 4, p. 241.
K. E. Spear and M. S. Wang:Calphad Journal, 1981, vol. 5, p. 109.
J. L. Haas, Jr. and J. R. Fisher: Proc. NBS Workshop on Application of Phase Diagrams in Metallurgy and Ceramics, National Bureau of Standards, Gaithersburg, MD, 1977, p. 909.
S. K. Tarby, C. J. Van Tyne, and M. L. Boyle:ibid., 1977, p. 726.
N. Brouwer and H. A. J. Oonk:Z. Phys. Chem. N. F., 1977, vol. 105, p. 113 ;ibid., 1979, vol. 117, p. 55;ibid., 1980, vol. 121, p. 131.
A. D. Pelton and C. W. Bale:Calphad Journal, 1977, vol. 1, p. 253.
M. L. Conneally and K. E. Fritz: “Computer Applications in Metallurgical Engineering”, R. D. Pehlke and M.J. Smith, eds., ASM, Metals Park, OH, 1963, chap. 8, p. 53.
J. Hilsenrath, G.G. Ziegler, C.G. Messina, P. J. Walsh, and R. J. Herbold: “OMNITAB-A Computer Program for Statistical and Numerical Analysis”, N.B.S. Handbook 101, U.S. Government Print. Office, Washington, DC, March 1966, p. 111.
B. Carnahan, H. A. Luther, and J. O. Wilkes: “Applied Numerical Methods”, J. Wiley and Sons Ltd., 1969, pp. 3, 571, and 282.
R. L. Sharkey and J. J. Pool:Metall. Trans., 1972, vol. 3, p. 1774.
S. Ashtakala, A.D. Pelton, and C. W. Bale: Bull. Alloy Phase Diagrams, 1981, vol. 2, p. 83.
I. Barin, O. Knacke, and O. Kubaschewski: “Thermochemical Properties of Inorganic Substances” (and Supplement), Springer Verlag, Dusseldorf, 1973 (1977).
C.W. Bale, A.D. Pelton, and W. T. Thompson: “F*A*C*T - Facility for the Analysis of Chemical Thermodynamics”, User’s Guide and Supplement, Edition 1, McGill University/Ecole Polytechnique, Montréal, 1979.
A. Gabriel: Master’s Thesis, Department of Metallurgical Engineering, Ecole Polytechnique, Montréal, 1980.
F.G. McCarty and O.J. Kleppa:J. Phys. Chem., 1964, vol. 68, p. 3846.
C. Beusman: U.S. Atomic Energy Comm., ORNL-2323, 20, 1957.
A. D. Pelton, H. Kohler, and A. Dubreuil: “Chemical Metallurgy—A tribute to Carl Wagner”, N. Gokcen, ed., American Institute of Metallurgical Engineers Conference Proceedings, New York, NY, 1981, pp. 273–82.
R. Hultgren, R. L. Orr, P. D. Anderson, and K. K. Kelley: “Selected Values of Thermodynamic Properties of Metals and Alloys”, Wiley, New York, NY, 1963.
E. M. Levin, C. R. Robbins, and H. F McMurdie: “Phase Diagrams for Ceramists”, National Bureau of Standards, American Ceramic Soc. Inc., Fig. #1292, 1964.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Bale, C.W., Pelton, A.D. Optimization of binary thermodynamic and phase diagram data. Metall Trans B 14, 77–83 (1983). https://doi.org/10.1007/BF02670872
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02670872