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Modeling of Steels and Steel Surfaces Using Quantum Mechanical First Principles Methods

Pitkanen H; Ropo M; Alatalo M; Kokko K; Vitos L

dc.contributor.authorPitkanen H
dc.contributor.authorRopo M
dc.contributor.authorAlatalo M
dc.contributor.authorKokko K
dc.contributor.authorVitos L
dc.date.accessioned2022-10-28T12:31:09Z
dc.date.available2022-10-28T12:31:09Z
dc.identifier.isbn978-3-03785-728-1
dc.identifier.issn0255-5476
dc.identifier.urihttps://www.utupub.fi/handle/10024/160080
dc.description.abstractWe describe recent progress in first principles materials modelling applied to iron alloys. First principles methods in general have proven to be an effective way of describing atomic level phenomena in solids. When applied to alloys with chemical disorder, however, the widely used supercell methods turn out to be impractical due to the vast variety of different possible configurations. This problem can be overcome using the coherent potential approximation (CPA), which enables the description of a multicomponent alloy in terms of an effective medium constructed in such a way that it represents, on the average, the scattering properties of the alloy. A bulk alloy, in the case of substitutional random alloys, can thus be described with a single atom while a slab is needed to describe surfaces. The exact muffin-tin orbitals (EMTO) method provides a first principles method that can be combined with the CPA in order to describe steels and other multicomponent alloys. We describe the EMTO-CPA method and provide examples of both bulk and surface properties that can be modelled with this method.
dc.language.isoen
dc.relation.ispartofseriesMaterials Science Forum
dc.titleModeling of Steels and Steel Surfaces Using Quantum Mechanical First Principles Methods
dc.identifier.urnURN:NBN:fi-fe2021042714253
dc.relation.volume762
dc.contributor.organizationfi=materiaalitutkimuksen laboratorio|en=Materials Research Laboratory|
dc.contributor.organization-code2606706
dc.converis.publication-id1680700
dc.converis.urlhttps://research.utu.fi/converis/portal/Publication/1680700
dc.format.pagerange450
dc.format.pagerange445
dc.identifier.jour-issn0255-5476
dc.okm.affiliatedauthorRopo, Matti
dc.okm.affiliatedauthorKokko, Kalevi
dc.okm.discipline114 Fysiikkafi_FI
dc.okm.discipline114 Physical sciencesen_GB
dc.okm.internationalcopublicationinternational co-publication
dc.okm.internationalityInternational publication
dc.okm.typeConference proceedings article
dc.publisher.countrySwitzerlanden_GB
dc.publisher.countrySveitsifi_FI
dc.publisher.country-codeCH
dc.relation.doi10.4028/www.scientific.net/MSF.762.445
dc.relation.ispartofjournalMaterials Science Forum
dc.title.bookPhysical and Numerical Simulation of Materials Processing VII
dc.year.issued2013


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