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A unified cluster expansion method applied to the configurational thermodynamics of cubic TiAlN
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Royal Institute of Technology, Department of Material Science and Engineering.
Ecole Polytechnique Federale de Lausanne, IPMC.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
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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
Abstract [en]

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.
Keyword [en]
TiAlN, TiN, AlN, cluster expansion, GPM, spinodal decomposition, first-principles, titanium aluminium nitride, clustering, phase separation
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-60442DOI: 10.1103/PhysRevB.83.104203ISI: 000288782700004OAI: diva2:356644
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. Copyright: American Physical Society Available from: 2010-10-13 Created: 2010-10-13 Last updated: 2011-05-09
In thesis
1. Configurational and Magnetic Interactions in Multicomponent Systems
Open this publication in new window or tab >>Configurational and Magnetic Interactions in Multicomponent Systems
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is a theoretical study of configurational and magnetic interactions in multicomponent solids. These interactions are the projections onto the configurational and magnetic degrees of freedom of the underlying electronic quantum mechanical system, and can be used to model, explain and predict the properties of materials. For example, the interactions govern temperature induced configurational and magnetic order-disorder transitions in Heusler alloys and ternary nitrides.

In particular three perspectives are studied. The first is how the interactions can be derived from first-principles calculations at relevant physical conditions. The second is their consequences, like the critical temperatures for disordering, obtained with e.g. Monte Carlo simulations. The third is their origin in terms of the underlying electronic structure of the materials.

Intrinsic defects in the half-Heusler system NiMnSb are studied and it is found that low-energy defects do not destroy the important half-metallic property at low concentrations. Deliberate doping of NiMnSb with 3d-metals is considered and it is found that replacing some Ni with extra Mn or Cr creates new strong magnetic interactions which could be beneficial for applications at elevated temperature. A self-consistent scheme to include the effects of thermal expansion and one-electron excitations in the calculation of the magnetic critical temperature is introduced and applied to a study of Ni1−xCuxMnSb.

A supercell implementation of the disordered local moments approach is suggested and benchmarked for the treatment of paramagnetic CrN as a disordered magnetic phase. It is found that the orthorhombic-to-cubic phase transition in this nitride can be understood as a first-order magnetic order-disorder transition. The ferromagnetism in Ti1−xCrxN solid solutions, an unusual property in nitrides, is explained in terms of a charge transfer induced change in the Cr-Cr magnetic interactions.

Cubic Ti1−xAlxN solid solutions displays a complex and concentration dependent phase separation tendency. A unified cluster expansion method is presented that can be used to simulate the configurational thermodynamics of this system. It is shown that short range clustering do influence the free energy of mixing but only slightly change the isostructural phase diagram as compared to mean-field estimates.

Place, publisher, year, edition, pages
Linköping: Linköpings Universitet, 2010. 98 p.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1334
Magnetic interactions, Configurational thermodynamics, Curie temperature, theoretical physics, magnetism, TiAlN, TiN, AlN, CrN, TiCrN, nitrides, NiMnSb, NiCuMnSb, Heusler alloys, spintronics, half-metallic, spinodal decomposition, first-principles, ab-initio
National Category
Condensed Matter Physics
urn:nbn:se:liu:diva-60446 (URN)978-91-7393-330-8 (ISBN)
Public defence
2010-09-09, Planck, Fysikhuset, Campus Valla, Linköping University, Linköping, 10:15 (English)
Available from: 2010-11-17 Created: 2010-10-13 Last updated: 2012-01-24Bibliographically approved

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