Thermodynamic Modelling of Oxide and Oxynitride Phases

A summary of the discussions of the group concerned with the modelling of oxide and oxynitride phases during the “Workshop on Thermodynamic Modelling and Applications” held at Schloss Ringberg, November 14 –20, 1999, is presented. The group focussed its efforts on thermodynamic modelling with a view...

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Published inInternational journal of materials research Vol. 92; no. 6; pp. 533 - 549
Main Authors Degterov, S. A., Pelton, A. D., Seifert, H.-J., Fabrichnaya, O., Hajra, J. P., Navrotsky, A., Helean, K., Swamy, V., da Costa e Silva, A. V., Spencer, P.
Format Journal Article
LanguageEnglish
Published De Gruyter 08.01.2022
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Modelling of oxide and oxynitride phases
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Summary:A summary of the discussions of the group concerned with the modelling of oxide and oxynitride phases during the “Workshop on Thermodynamic Modelling and Applications” held at Schloss Ringberg, November 14 –20, 1999, is presented. The group focussed its efforts on thermodynamic modelling with a view to creating databases for practical applications. Particular attention was paid to techniques of estimation of entropies, to the proper choice of model parameters and their sequence of optimization in the compound energy formalism (CEF), to the description of magnetic and volumetric properties of solutions within the CEF, to the treatment of short-range ordering and long-range ordering, and to the distribution of ions on different crystallographic sites (i.e. different sublattices) in oxides and silicates.
ISSN:1862-5282
2195-8556
DOI:10.3139/ijmr-2001-0107