Thermodynamic modelling of oxide and oxynitride phases

S. A. Degterov, A. D. Pelton, H. J. Seifert, O. Fabrichnaya, J. P. Hajra, A. Navrotsky, K. Helean, V. Swamy, A. V. Da Costa Silva, P. Spencer

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)533-549
Number of pages17
JournalZeitschrift fuer Metallkunde/Materials Research and Advanced Techniques
Volume92
Issue number6
StatePublished - Jun 2001
Externally publishedYes

Keywords

  • Modelling of oxide and oxynitride phases

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Metals and Alloys
  • Materials Chemistry

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