Combined ab-initio and experimental assessment of mixed carbides

The excess energies for mixed carbides (where A and B are metals) have been calculated using ab-initio calculations, for 14 systems. A thorough comparison has been made with experimentally assessed excess energies. The comparison shows that conventional ab-initio calculations applied to rather simpl...

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Bibliographic Details
Published in:Calphad 2008-12, Vol.32 (4), p.615-623
Main Authors: Markström, Andreas, Andersson, David, Frisk, Karin
Format: Article
Language:English
Subjects:
Computer simulation
Energy use
Mathematical models
Mixed carbides
Phase diagrams
Phase transformations
Thermochemistry
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Summary:The excess energies for mixed carbides (where A and B are metals) have been calculated using ab-initio calculations, for 14 systems. A thorough comparison has been made with experimentally assessed excess energies. The comparison shows that conventional ab-initio calculations applied to rather simple structural models can be used to predict the sign, magnitude and symmetry of the excess energy for mixed carbides. The calculated excess energies have also successfully been used to describe several AC-BC systems where the experimental information does not give a unique determination of the excess energy in traditional CALPHAD modelling. The systems that have been studied are CrC-TiC, HfC-NbC, HfC-TaC, HfC-TiC, HfC-VC, NbC-TaC, NbC-VC, NbC-ZrC, TaC-VC, TaC-ZrC, TiC-VC, TiC-ZrC and VC-ZrC.
ISSN:0364-5916
DOI:10.1016/j.calphad.2008.07.014