Comparison of thermodynamic properties of cubic Cr 1-x Al x N and Ti 1-x Al x N from first-principles calculations
2007 (English)In: Journal of Applied Physics, ISSN 0021-8979, Vol. 102, no 044314Article in journal (Refereed) Published
In order to investigate the stability of the cubic phase of Cr1−xAlxN at high AlN content, first principles calculations of magnetic properties, lattice parameters, electronic structure, and mixing enthalpies of the system were performed. The mixing enthalpy was calculated on a fine concentration mesh to make possible the accurate determination of its second concentration derivative. The results are compared to calculations performed for the related compound Ti1−xAlxN and with experiments. The mixing enthalpy is discussed in the context of isostructural spinodal decomposition. It is shown that the magnetism is the key to understand the difference between the Cr- and Ti-containing systems. Cr1−xAlxN turns out to be more stable against spinodal decomposition than Ti1−xAlxN, especially for AlN-rich samples which are of interest in cutting tools applications.
Place, publisher, year, edition, pages
2007. Vol. 102, no 044314
ab initio calculations, aluminium compounds, band structure, chromium compounds, enthalpy, lattice constants, magnetic materials, spinodal decomposition, titanium compounds
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-41330DOI: 10.1063/1.2773625Local ID: 55537OAI: oai:DiVA.org:liu-41330DiVA: diva2:262182
Björn Alling, Tobias Marten, Igor Abrikosov and A. Karimi, Comparison of thermodynamic properties of cubic Cr1-x Alx N and Ti1-x Alx N from first-principles calculations, 2007, Journal of Applied Physics, (102), 044314.
Copyright: American Institute of Physics