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

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review


Original languageEnglish
Title of host publicationPhysical and Numerical Simulation of Materials Processing VII
Number of pages6
Publication statusPublished - 2013
Publication typeA4 Article in a conference publication
Event7th International Conference on Physical and Numerical Simulation of Materials Processing, ICPNS 2013 - Oulu, Finland
Duration: 16 Jun 201319 Jun 2013

Publication series

NameMaterials Science Forum
ISSN (Print)02555476


Conference7th International Conference on Physical and Numerical Simulation of Materials Processing, ICPNS 2013


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.


  • Alloy, Alloy surface, EMTO, Fe-Cr-Ni, First principles calculations, Steels