A unified cluster expansion method applied to the configurational thermodynamics of cubic TiAlN
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 10, 104203- p.Article in journal (Refereed) Published
We use a study of the cubic Ti1−xAlxN system to illustrate a practical way of combining the major methodologies within alloy theory, the Connolly-Williams cluster expansion and the generalized perturbation method, in order to solve difficult alloy problems. The configurational, concentration dependent, Hamiltonian is separated into a fixed-lattice and a local lattice relaxation part. The effective cluster interactions of the first part is obtained primarily with a GPM-based approach while the later is obtained using cluster expansion. In our case the impact on the isostructural phase diagram of considering short range clustering beyond the mean field approximation, obtained from the mixing enthalpy and entropy of the random alloy, is rather small, especially in the composition region x ≤ 0.66, within reach of thin film growth techniques.
Place, publisher, year, edition, pages
American Physical Society , 2011. Vol. 83, no 10, 104203- p.
TiAlN, TiN, AlN, cluster expansion, GPM, spinodal decomposition, first-principles, titanium aluminium nitride, clustering, phase separation
IdentifiersURN: urn:nbn:se:liu:diva-60442DOI: 10.1103/PhysRevB.83.104203ISI: 000288782700004OAI: oai:DiVA.org:liu-60442DiVA: diva2:356644
Björn Alling, A. V. Ruban, A Karimi, Lars Hultman and Igor Abrikosov, A unified cluster expansion method applied to the configurational thermodynamics of cubic TiAlN, 2011, Physical Review B. Condensed Matter and Materials Physics, (83), 10, 104203.
Copyright: American Physical Society