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CALPHAD formalism for Portland clinker: thermodynamic models and databases

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Abstract

The so-called CALPHAD method is widely used in metallurgy to predict phase diagrams of multi-component systems. The application of the method to oxide systems is much more recent, mainly because of the difficulty of modelling the ionic liquid phase. Since the 1980s, several models have been proposed by various communities. Thermodynamic databases for oxides are available and still under development. The purpose of this article is to discuss the distinct approaches of the method for the calculation of multi-component systems for Portland cement elaboration. The article gives a state of the art of the most recent experimental data and the various calculations for the CaO–Al2O3–SiO2 phase diagram. A literature review of the three binary sub-systems leads to main conclusions: (i) discrepancies are found in the literature for the selected experimental data, (ii) the phase diagram data in the reference books are not complete and up to date and (iii) the two-sublattices model and the modified quasichemical model can be equally used for the modelling of the aluminates liquid. The predictive feature of the CALPHAD method is illustrated using the CaO–Al2O3–SiO2 system with the two-sublattices model: extrapolated (predicted) and fully-assessed phase diagrams are compared in the clinkering zone of interest. The recent application of the predictive method for the calculations of high-order systems (taking into account Fe2O3, SO3, CaF2, P2O5,…) shows that the databases developed with the two-sublattices model and the modified quasichemical model are no longer equivalent.

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Notes

  1. The triangular symbol in the left-hand corner of the diagrams indicates that the figure has been calculated with the Thermo-Calc software. The condensed oxide notation is used for the defined compounds, excepted for the CaO, SiO2 and Al2O3 components.

  2. Note that Rankin firstly assigned the C12A7 phase to C5A3.

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Acknowledgements

CTG-Italcementi Group financially supported this study, within the research collaboration framework between the CECM (CNRS, France) and CTG (Italcementi Group, France) laboratories. The authors acknowledge B. Bollotte, E. Moudilou and F. Amin (CTG) for valuable discussions. Many thanks to G. Inden, Bo Sundman, J.-M. Joubert and P. Chartrand for fruitful discussions about Calphad method, models and softwares. The authors also express their sincere thanks to H. Szwarc and R. Céolin for advice and are warmly thankful to F. Dunstetter for his critical reading of the manuscript.

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Authors and Affiliations

  1. Laboratoire des Solides Irradiés, CNRS UMR 7642, Ecole Polytechnique, 91128, Palaiseau Cedex, France

    M.-N. de Noirfontaine

  2. CECM, CNRS UPR 2801, 94407, Vitry-sur-Seine, France

    M.-N. de Noirfontaine, S. Tusseau-Nenez, C. Girod-Labianca & V. Pontikis

  3. ICMPE, CNRS UMR 7182, Université Paris XII, 94320, Thiais, France

    S. Tusseau-Nenez

  4. CTG-Italcementi Group, les Technodes, 78931, Guerville, France

    C. Girod-Labianca

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  1. M.-N. de Noirfontaine
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Correspondence to M.-N. de Noirfontaine.

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de Noirfontaine, MN., Tusseau-Nenez, S., Girod-Labianca, C. et al. CALPHAD formalism for Portland clinker: thermodynamic models and databases. J Mater Sci 47, 1471–1479 (2012). https://doi.org/10.1007/s10853-011-5932-7

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