Configurational and Magnetic Interactions in Multicomponent Systems

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

Configurational and Magnetic Interactions in Multicomponent Systems

BookEnglish2010

Publisher, publication year, extent ...

Linköping :Linköpings Universitet,2010
98 s.
electronicrdacarrier

Numbers

LIBRIS-ID:oai:DiVA.org:liu-60446
ISBN:9789173933308
https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-60446URI

Supplementary language notes

Language:English
Summary in:English

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SwePubSwePub

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Subject category:vet swepub-contenttype
Subject category:dok swepub-publicationtype

Series

Linköping Studies in Science and Technology. Dissertations,0345-7524 ;1334

Notes

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.

Subject headings and genre

NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
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
Magnetism
Magnetism

Added entries (persons, corporate bodies, meetings, titles ...)

Abrikosov, Igor A.,ProfessorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43 (thesis advisor)
Hultman, Lars,ProfessorLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)larhu75 (thesis advisor)
Blügel, Stefan,Prof. Dr.Institut für Festkörperforschung, Forschungszentrum Jülich, Germany (opponent)
Linköpings universitetTeoretisk Fysik (creator_code:org_t)

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NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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By the university: Linköping University

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