TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Modeling of steels and steel surfaces using quantum mechanical first principles methods

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
OtsikkoPhysical and Numerical Simulation of Materials Processing VII
Sivut445-450
Sivumäärä6
Vuosikerta762
DOI - pysyväislinkit
TilaJulkaistu - 2013
OKM-julkaisutyyppiA4 Artikkeli konferenssijulkaisussa
Tapahtuma7th International Conference on Physical and Numerical Simulation of Materials Processing, ICPNS 2013 - Oulu, Suomi
Kesto: 16 kesäkuuta 201319 kesäkuuta 2013

Julkaisusarja

NimiMaterials Science Forum
Vuosikerta762
ISSN (painettu)02555476

Conference

Conference7th International Conference on Physical and Numerical Simulation of Materials Processing, ICPNS 2013
MaaSuomi
KaupunkiOulu
Ajanjakso16/06/1319/06/13

Tiivistelmä

We 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.