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Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Swiss Federal Institute of Technology.
Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
2008 (engelsk)Inngår i: Surface and Coatings Technology, ISSN 0257-8972, Vol. 203, nr 5-7, s. 883-886Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2008. Vol. 203, nr 5-7, s. 883-886
Emneord [en]
TiAlN, CrAlN, Decomposition, First-principles, Hard coatings
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-16235DOI: 10.1016/j.surfcoat.2008.08.027OAI: oai:DiVA.org:liu-16235DiVA, id: diva2:133490
Merknad
Original Publication: 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. http://dx.doi.org/10.1016/j.surfcoat.2008.08.027 Copyright: Elsevier Science B.V., Amsterdam. http://www.elsevier.com/ Tilgjengelig fra: 2009-01-12 Laget: 2009-01-09 Sist oppdatert: 2009-11-07

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