Combined ab-initio and experimental assessment of A1-xBxC mixed carbides
2008 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 32, no 4, 615-623 p.Article in journal (Refereed) Published
The excess energies for A1 - x Bx C 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 A1 - x Bx C 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.
Place, publisher, year, edition, pages
2008. Vol. 32, no 4, 615-623 p.
Ab-initio, Calphad, Excess energy, Mixed carbides, Thermodynamic modelling
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-10010DOI: 10.1016/j.calphad.2008.07.014ISI: 000261776200002ScopusID: 2-s2.0-55549099564OAI: oai:DiVA.org:kth-10010DiVA: diva2:201262
QC 201010192009-03-032009-03-032010-10-19Bibliographically approved