Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study
2008 (English)In: Surface and Coatings Technology, ISSN 0257-8972, Vol. 203, no 5-7, 883-886 p.Article in journal (Refereed) Published
We have used first-principles calculations to investigate the mixing enthalpies, lattice parameters and electronic density of states of the ternary nitride systems Ti1-xAlxN, Cr1-xAlxN, Sc1-xAlxN and Hf1-xAlxN in the cubic B1 structure where the transition metals and aluminium form a solid solution on the metal sublattice. We discuss the electronic origins of the possible isostructural decomposition in these materials relevant for hard coatings applications. We find that in the systems Ti1-xAlxN and Hf1-xAlxN the electronic structure effects strongly influences the phase stability as d-states are localised at the Fermi level in AlN-rich samples. This leads to a strongly asymmetric contribution to the mixing enthalpy, an effect not present in Cr1-xAlxN and Sc1-xAlxN. The lattice mismatch is large in Sc1-xAlxN and Hf1-xAlxN, giving a symmetric contribution to the mixing enthalpies in those systems.
Place, publisher, year, edition, pages
2008. Vol. 203, no 5-7, 883-886 p.
TiAlN, CrAlN, Decomposition, First-principles, Hard coatings
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-16235DOI: 10.1016/j.surfcoat.2008.08.027OAI: oai:DiVA.org:liu-16235DiVA: diva2:133490
Björn Alling, A Karimi and Igor Abrikosov, Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study, 2008, Surface and Coatings Technology, (203), 5-7, 883-886.
Copyright: Elsevier Science B.V., Amsterdam.