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Computation of gas phase equilibria—a general algorithm using the Newton-Raphson method

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Abstract

A general algorithm is proposed that calculates complex gaseous equilibria using the Newton-Raphson method. The algorithm was tested on the C-H-O-S-N system and its sub-systems H-O, C-H-O, C-O-S, C-H-O-N, C-H-O-S and H-O-S-N. It converged in all regions of these systems when there were no condensed phases present. It was found that the algorithm was insensitive to initial estimates usually required when using the Newton-Raphson method.

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References

  1. M.C. Pope, J.H. Woodhead, and N. Birks:Oxid. Met., 1979, vol. 13, no. 1, pp. 3–12.

    Article  CAS  Google Scholar 

  2. H. H. Kellogg:Metall. Trans., 1971, vol. 2, pp. 2161–69.

    CAS  Google Scholar 

  3. N. Kishimoto and H. Yoshida:Metall. Trans. B, 1983, vol. 14B pp. 465–71.

    Article  CAS  Google Scholar 

  4. Y. K. Rao and H. G. Lee:Metall. Trans. B, 1984, vol. 15B, pp. 396–99.

    Article  CAS  Google Scholar 

  5. M. Nagamori and P. Mackey:Can. Met. Quart., 1973, vol. 12, no.2 pp. 207–16.

    Google Scholar 

  6. F. Van Zeggeren and S. H. Storey:The Computation of Chemical Equilibria, Cambridge University Press, 1970.

  7. R. Holub and P. Voňka:The Chemical Equilibrium of Gaseous Systems, D. Reidel Publ. Co., Dordrecht-Holland/Boston-U.S.A., 1976.

    Google Scholar 

  8. E. T. Turkdogan:Physical Chemistry of High Temperature Technology, Academic Press, Inc.. New York, NY, 1980, pp. 5–24.

    Google Scholar 

  9. C.W. Bale, J. Melançon, and A. Pinho:Can. Met. Quart., 1980, vol. 19, no.4, pp. 363–71.

    CAS  Google Scholar 

  10. J. Melançon and C.W. Bale:Oxid. Met., 1982, vol. 18, no.3/4, pp.147–62.

    Article  Google Scholar 

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Authors and Affiliations

  1. Department of Metallurgical Engineering, Ecole Polytechnique (University of Montreal Campus), Station A, P.O. Box 6079, H3C 3A7, Montreal, PQ, Canada

    JAcques Melançon (Graduate Student) & Yves B. Lanchette (Graduate Student)

  2. Ecole Polytechnique (University of Montreal Campus), Station A, P.O. Box 6079, H3C 3A7, Montreal, PQ, Canada

    Christopher W. Bale (Professor and Co-director of the Centre for Research into Computational Thermochemistry(CRCT)

Authors
  1. JAcques Melançon
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  2. Yves B. Lanchette
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  3. Christopher W. Bale
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Melançon, J., Lanchette, Y.B. & Bale, C.W. Computation of gas phase equilibria—a general algorithm using the Newton-Raphson method. Metall Trans B 16, 793–799 (1985). https://doi.org/10.1007/BF02667515

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  • DOI: https://doi.org/10.1007/BF02667515

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