A unified cluster expansion method applied to the configurational thermodynamics of cubic TiAlN

Alling, Björn,1980-Linköpings universitet,Teoretisk Fysik,Tekniska högskolan (författare)

Original Publication: 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. http://dx.doi.org/10.1103/PhysRevB.83.104203 Copyright: American Physical Society http://www.aps.org/
QC 20110420
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.

Ruban, Andrei V.KTH,Tillämpad materialfysik,Royal Institute of Technology, Department of Material Science and Engineering(Swepub:kth)u1uo08he (författare)
Karimi, AEcole Polytechnique Federale de Lausanne, IPMC (författare)
Hultman, LarsLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)larhu75 (författare)
Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43 (författare)
Linköpings universitetTeoretisk Fysik (creator_code:org_t)

Ingår i:Physical Review B. Condensed Matter and Materials Physics: American Physical Society83:10, s. 104203-1098-01211550-235X

Av författaren/redakt...: Alling, Björn, 1 ...; Ruban, Andrei V.; Karimi, A; Hultman, Lars; Abrikosov, Igor

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