The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams |
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| Authors: | Niranjan D Chatterjee Ralf Krüger Gerd Haller Walter Olbricht |
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| Institution: | (1) Institute of Mineralogy, Ruhr University D-44780 Bochum, Germany E-mail: Niranjan.Chatterjee@ruhr-uni-bochum.de, DE;(2) Institute of Mathematics, Ruhr University, D-44780 Bochum, Germany, DE;(3) Faculty of Mathematics and Physics University of Bayreuth D-95440 Bayreuth, Germany, DE |
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| Abstract: | An internally consistent thermodynamic dataset has been derived for 148 endmember phases (145 solids and 3 fluids) comprising
the elements Li, Na, K, Be, Mg, Ca, Ti, Cr, Mn, Fe, Zn, Al, Si, C, H, and O. This has been achieved by simultaneous treatment
of phase property (like standard enthalpy of formation, standard entropy, molar heat capacity, molar volume, thermal expansivity,
bulk modulus etc.) and reaction reversal data by the Bayesian method. The theory underlying the approach, and the computational
methods involved, are briefly outlined. (For the benefit of readers unfamiliar with inference statistics, the basic concepts
of the Bayes method are also presented in such a way that they can be grasped intuitively.) Although not yet addressed, this
method can be extended to refine the thermodynamic mixing properties of crystalline solutions. The sources of the input data,
culled from the literature, are summarized in the Appendix. The resulting database is succinctly documented in this paper.
It includes the enthalpies of formation and entropies, their uncertainties, and the correlation among them. The database allows
calculation of P-T, T-X
CO2, P-X
CO2, and T-f
O2 sections, with error propagation into the computed phase diagrams on a routine basis. A user-friendly computer program has
been written to generate such phase diagrams. It is public domain software. The software and the thermodynamic database (which
includes a complete documentation of the thermodynamic data above and beyond those listed (Table 2, here) may be downloaded from the web site
http://homepage.ruhr-uni-bochum.de/niranjan.chatterjee/Index.htm. Examples of computed phase diagrams are given to illustrate
the quality of the data and the capabilities of the software.
Received: 11 March 1998 / Accepted: 11 June 1998 |
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