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Critical Assessment and Thermodynamic Modeling of the Al-Fe-O System

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Abstract

A complete literature review, critical evaluation, and thermodynamic modeling of the phase diagrams and thermodynamic properties of phases in the Al-Fe-O system at 1 atm total pressure are presented. Optimized model equations for the thermodynamic properties of all phases are obtained, which reproduce all available thermodynamic and phase-equilibrium data within experimental error limits from 298.15 K (25 °C) to above the liquidus temperatures at all compositions and oxygen partial pressures from metal saturation to 1 atm. The complex phase relationships in the system have been elucidated, and discrepancies among the data have been resolved. The database of the model parameters can be used along with software for Gibbs-energy minimization in order to calculate all thermodynamic properties and any type of phase diagram section. The modified quasichemical model was used for the liquid oxide phase. A sublattice model, based upon the Compound Energy Formalism, was developed for spinel, which expands from magnetite, Fe3O4, to hercynite, FeAl2O4. The distribution of cations between octahedral and tetrahedral sites and oxygen nonstoichiometry in spinel are taken into account. The model for metallic liquid assumes random mixing of associates: Fe, Al, O, AlO, and Al2O. It describes well the minimum that is observed on the solubility of oxygen in liquid iron as a function of the Al content. The solid solution between hematite and corundum exhibiting a miscibility gap, as well as a small solubility of Al2O3 in wüstite are quantitatively described by a simple Bragg-Williams model.

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Acknowledgments

The authors would like to thank the Australian Research Council Linkage program for financial support of this research project. Financial assistance from the Natural Sciences and Engineering Research Council of Canada through a Discovery Grant is gratefully acknowledged. Special gratitude to Professor Peter Hayes of the PYROSEARCH, The University of Queensland, for useful discussions and support.

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  1. School of Engineering, The University of Queensland, Brisbane, QLD, Australia

    Denis Shishin (Postdoctoral Research Fellow), Viktoria Prostakova (Postdoctoral Research Fellow), Evgueni Jak (Professor) & Sergei A. Decterov (Research Professor, Honorary Professor)

  2. Centre de Recherche en Calcul Thermochimique (CRCT), Dép. de Génie Chimique, École Polytechnique, Montréal, QC, Canada

    Sergei A. Decterov (Research Professor, Honorary Professor)

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Shishin, D., Prostakova, V., Jak, E. et al. Critical Assessment and Thermodynamic Modeling of the Al-Fe-O System. Metall Mater Trans B 47, 397–424 (2016). https://doi.org/10.1007/s11663-015-0493-9

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