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

Tutkimustuotosvertaisarvioitu

Standard

Modeling of steels and steel surfaces using quantum mechanical first principles methods. / Alatalo, Matti; Pitkänen, Heikki; Ropo, Matti; Kokko, Kalevi; Vitos, Levente.

Physical and Numerical Simulation of Materials Processing VII. Vuosikerta 762 2013. s. 445-450 (Materials Science Forum; Vuosikerta 762).

Tutkimustuotosvertaisarvioitu

Harvard

Alatalo, M, Pitkänen, H, Ropo, M, Kokko, K & Vitos, L 2013, Modeling of steels and steel surfaces using quantum mechanical first principles methods. julkaisussa Physical and Numerical Simulation of Materials Processing VII. Vuosikerta. 762, Materials Science Forum, Vuosikerta. 762, Sivut 445-450, Oulu, Suomi, 16/06/13. https://doi.org/10.4028/www.scientific.net/MSF.762.445

APA

Alatalo, M., Pitkänen, H., Ropo, M., Kokko, K., & Vitos, L. (2013). Modeling of steels and steel surfaces using quantum mechanical first principles methods. teoksessa Physical and Numerical Simulation of Materials Processing VII (Vuosikerta 762, Sivut 445-450). (Materials Science Forum; Vuosikerta 762). https://doi.org/10.4028/www.scientific.net/MSF.762.445

Vancouver

Alatalo M, Pitkänen H, Ropo M, Kokko K, Vitos L. Modeling of steels and steel surfaces using quantum mechanical first principles methods. julkaisussa Physical and Numerical Simulation of Materials Processing VII. Vuosikerta 762. 2013. s. 445-450. (Materials Science Forum). https://doi.org/10.4028/www.scientific.net/MSF.762.445

Author

Alatalo, Matti ; Pitkänen, Heikki ; Ropo, Matti ; Kokko, Kalevi ; Vitos, Levente. / Modeling of steels and steel surfaces using quantum mechanical first principles methods. Physical and Numerical Simulation of Materials Processing VII. Vuosikerta 762 2013. Sivut 445-450 (Materials Science Forum).

Bibtex - Lataa

@inproceedings{a5ceb1e765f640c4bcfdff2f6442e8af,
title = "Modeling of steels and steel surfaces using quantum mechanical first principles methods",
abstract = "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.",
keywords = "Alloy, Alloy surface, EMTO, Fe-Cr-Ni, First principles calculations, Steels",
author = "Matti Alatalo and Heikki Pitk{\"a}nen and Matti Ropo and Kalevi Kokko and Levente Vitos",
year = "2013",
doi = "10.4028/www.scientific.net/MSF.762.445",
language = "English",
isbn = "9783037857281",
volume = "762",
series = "Materials Science Forum",
pages = "445--450",
booktitle = "Physical and Numerical Simulation of Materials Processing VII",

}

RIS (suitable for import to EndNote) - Lataa

TY - GEN

T1 - Modeling of steels and steel surfaces using quantum mechanical first principles methods

AU - Alatalo, Matti

AU - Pitkänen, Heikki

AU - Ropo, Matti

AU - Kokko, Kalevi

AU - Vitos, Levente

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - Alloy

KW - Alloy surface

KW - EMTO

KW - Fe-Cr-Ni

KW - First principles calculations

KW - Steels

UR - http://www.scopus.com/inward/record.url?scp=84880844724&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/MSF.762.445

DO - 10.4028/www.scientific.net/MSF.762.445

M3 - Conference contribution

SN - 9783037857281

VL - 762

T3 - Materials Science Forum

SP - 445

EP - 450

BT - Physical and Numerical Simulation of Materials Processing VII

ER -