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Importance of Thermally Induced Magnetic Excitations in First-principles Simulations of Elastic Properties of Transition Metal 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.ORCID-id: 0000-0002-7563-1494
Theoretical Physics Department, Moscow Steel and Alloys Institute, Russua.
Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Tomsk, Russia.
2012 (engelsk)Inngår i: Solid State Phenomena, ISSN 1012-0394, E-ISSN 1662-9779, Vol. 190, s. 291-294Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12 face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.

sted, utgiver, år, opplag, sider
2012. Vol. 190, s. 291-294
Emneord [en]
Magnetic transition metal alloys, magnetic ground state, disordered local moments, elastic properties, first-principles simulations
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-78775DOI: 10.4028/www.scientific.net/SSP.190.291ISI: 000308061600070OAI: oai:DiVA.org:liu-78775DiVA, id: diva2:535777
Tilgjengelig fra: 2012-06-20 Laget: 2012-06-20 Sist oppdatert: 2017-12-07bibliografisk kontrollert
Inngår i avhandling
1. Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
2012 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

In this thesis, various methods for studying solids by simulations of quantummechanical equations, have been applied to transition metals and their alloys. Transition metals such as Fe, Ni, and Mn, are not only cornerstones in modern technology, but also key components in the very fabric of the Earth interior. Such systems show highly complex magnetic properties. As shown within this thesis, to understand and predict their properties from a microscopic level, is still a highly demanding task for the the quantum theory of solids. This is especially crucial at elevated temperature and pressure.

It is found that the magnetic degrees of freedom are inseparable from the structural, elastic and chemical properties of such alloy systems. This requires theoretical descriptions capable of handling this interplay. Such schemes are discussed and demonstrated.

Furthermore, the importance of the description of Coulomb correlation effects is demonstrated by DFT calculations and also by going beyond the one-electron description by the LDA+DMFT method.

It is also shown how magnetic interactions in the half-metallic compound NiMnSb can be manipulated by alloying. The stability of these alloys is  also evaluated in calculations, and verified by experimental synthesis at ambient conditions.

sted, utgiver, år, opplag, sider
Linköping: Linköping University Electronic Press, 2012. s. 130
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-78781 (URN)978-91-7519-885-9 (ISBN)
Disputas
2012-06-14, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 13:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2012-06-20 Laget: 2012-06-20 Sist oppdatert: 2019-12-08bibliografisk kontrollert

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