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Local environment effects in random metallic alloys
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Condensed Matter Theory Group, Department of Physics, Uppsala University, SE-751 21 Uppsala, Sweden.
2005 (engelsk)Inngår i: The Science of Complex Alloy Phases: proceedings of a symposium held during the TMS Annual Meeting and Exhibition in San Francisco, California, USA, February 13-17, 2005, to honor the Wiliam Hume-Rothery Award recipient Professor Uichiro Mizutani / [ed] Thaddeus B. Massalski and Patrice E. A. Turchi, USA: TMS , 2005, 1, s. 87-108Kapittel i bok, del av antologi (Annet vitenskapelig)
Abstract [en]

This book is published in honor of the 2005 Hume-Rothery Award Recipient, Uichiro Mizutani. It emphasizes both theoretical and experimental aspects of electronic, structural, and thermodynamic properties of complex alloy phases. Leading experts provide an assessment of our current understanding of the structural properties of complex materials, including quasicrystalline and amorphous alloys. Special emphasis is placed on our understanding of why nature is able to stabilize complex atomic arrangements and on recent results related to structurally complex alloy phases. These topics, in the spirit of the work carried out by U. Mizutani, constitute the main theme of the book

sted, utgiver, år, opplag, sider
USA: TMS , 2005, 1. s. 87-108
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Identifikatorer
URN: urn:nbn:se:liu:diva-24462Lokal ID: 6574ISBN: 0-87339-593-X (tryckt)ISBN: 978-0-87339-593-9 (tryckt)OAI: oai:DiVA.org:liu-24462DiVA, id: diva2:244781
Tilgjengelig fra: 2009-10-07 Laget: 2009-10-07 Sist oppdatert: 2013-09-26bibliografisk kontrollert
Inngår i avhandling
1. Theoretical Considerations of Local Environment Effects in Alloys
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical Considerations of Local Environment Effects in Alloys
2010 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

This thesis is devoted to a theoretical study of local environment effects in alloys. A fundamental property of a disordered system is that all chemically equivalent atoms are different due to their different chemical environments, in contrast to an ideal periodic solid where all the atoms that occupy equivalent positions in the crystal have exactly the same physical properties. The local environment effects have been largely ignored in earlier theories of disordered systems, that is the system has been treated as a whole and average properties have been derived. Moreover, inhomogeneous systems, such as surfaces and interfaces, induce local environment effects that are not necessarily present in the bulk.

The importance and presence of local environment effects are illustrated by calculating observable physical properties in various systems. In particular, by employing the complete screening picture the effects of local environments on the core-level binding energy shifts as well as Auger shifts in random alloys are in- vestigated. This so-called disorder broadening effect has recently been observed experimentally. It is shown that there are different contributions to the disorder broadening that vary with the local chemical environment. Furthermore, the influ- ence of inhomogeneous lattice distortions on the disorder broadening of the core- level photoemission spectra are considered for systems with large size-mismatch between the alloy components.

The effects of local chemical environments on physical properties in magnetic systems are illuminated. A noticeable variation in the electronic structure, local magnetic moments and exchange parameters at different sites is obtained. This reflects the sensitivity to different chemical environments and it is shown to be of qualitative importance in the vicinity of magnetic instability.

The local environment effects due to the presence of surfaces and interfaces are also considered. The effect is explicitly studied by considering the concentration profile of a thin Ag-Pd film deposited on a Ru substrate. Two computational approaches are utilized to calculate the relative composition in each layer of the thin film as a function of temperature in a theoretically consistent way. It is shown that, opposed to the situation in the bulk, where a complete solubility between Ag and Pd takes place, a non-uniform distribution of the alloy components across the film is observed.

In another study it is investigated whether the presence of TiN interfaces changes the dynamical and thermodynamic stability of B1 SiN. Phonon calcula- tions show that TiN interfaces have a stabilization effect on the lattice dynamics. On the other hand, calculations of the Si vacancy formation energy show that the structures are unstable with respect to composition variations.

 

sted, utgiver, år, opplag, sider
Linköping: Linköping University Electronic Press, 2010. s. 86
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1353
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-63443 (URN)978-91-7393-285-1 (ISBN)
Disputas
2010-12-17, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2010-12-27 Laget: 2010-12-19 Sist oppdatert: 2020-02-19bibliografisk kontrollert

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