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Ab initio study of the surface properties of austenitic stainless steel alloys

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Ab initio study of the surface properties of austenitic stainless steel alloys. / Pitkänen, H.; Alatalo, M.; Puisto, A.; Ropo, M.; Kokko, K.; Vitos, L.

In: Surcface Science, Vol. 609, 03.2013, p. 190-194.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Pitkänen, H, Alatalo, M, Puisto, A, Ropo, M, Kokko, K & Vitos, L 2013, 'Ab initio study of the surface properties of austenitic stainless steel alloys', Surcface Science, vol. 609, pp. 190-194. https://doi.org/10.1016/j.susc.2012.12.007

APA

Pitkänen, H., Alatalo, M., Puisto, A., Ropo, M., Kokko, K., & Vitos, L. (2013). Ab initio study of the surface properties of austenitic stainless steel alloys. Surcface Science, 609, 190-194. https://doi.org/10.1016/j.susc.2012.12.007

Vancouver

Pitkänen H, Alatalo M, Puisto A, Ropo M, Kokko K, Vitos L. Ab initio study of the surface properties of austenitic stainless steel alloys. Surcface Science. 2013 Mar;609:190-194. https://doi.org/10.1016/j.susc.2012.12.007

Author

Pitkänen, H. ; Alatalo, M. ; Puisto, A. ; Ropo, M. ; Kokko, K. ; Vitos, L. / Ab initio study of the surface properties of austenitic stainless steel alloys. In: Surcface Science. 2013 ; Vol. 609. pp. 190-194.

Bibtex - Download

@article{1336f78d40f64da6afff568cb1834c74,
title = "Ab initio study of the surface properties of austenitic stainless steel alloys",
abstract = "Using ab initio calculations we investigated the surface energies of paramagnetic Fe1 - c - nCrcNin random alloys within the concentration range of 0.12 ≤ c ≤ 0.32 and 0.04 ≤ n ≤ 0.32. These alloys crystallize mainly in the face centred cubic (fcc) structure and constitute the main building blocks of austenitic stainless steels. It is shown that all alloys have the lowest surface energies along the most close packed crystal orientation, namely the fcc (111) surfaces. The amount of Ni seems to have little effect on the surface energy, while almost all composition-driven change may be attributed to the changes in the Cr content. Within the studied compositional range, the change of the surface energy with the composition is of the order of 10{\%}. Trends of the surface energy can be related to the magnetic structure of surfaces. Using the total energy as a function of the concentration, we determine the effective chemical potentials in bulk and at the surface, which can be used to estimate the surface segregation energies.",
keywords = "Alloy surface, Austenitic, FeCrNi, First-principles calculation, Stainless steel, Surface energy",
author = "H. Pitk{\"a}nen and M. Alatalo and A. Puisto and M. Ropo and K. Kokko and L. Vitos",
year = "2013",
month = "3",
doi = "10.1016/j.susc.2012.12.007",
language = "English",
volume = "609",
pages = "190--194",
journal = "Surcface Science",
issn = "0039-6028",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Ab initio study of the surface properties of austenitic stainless steel alloys

AU - Pitkänen, H.

AU - Alatalo, M.

AU - Puisto, A.

AU - Ropo, M.

AU - Kokko, K.

AU - Vitos, L.

PY - 2013/3

Y1 - 2013/3

N2 - Using ab initio calculations we investigated the surface energies of paramagnetic Fe1 - c - nCrcNin random alloys within the concentration range of 0.12 ≤ c ≤ 0.32 and 0.04 ≤ n ≤ 0.32. These alloys crystallize mainly in the face centred cubic (fcc) structure and constitute the main building blocks of austenitic stainless steels. It is shown that all alloys have the lowest surface energies along the most close packed crystal orientation, namely the fcc (111) surfaces. The amount of Ni seems to have little effect on the surface energy, while almost all composition-driven change may be attributed to the changes in the Cr content. Within the studied compositional range, the change of the surface energy with the composition is of the order of 10%. Trends of the surface energy can be related to the magnetic structure of surfaces. Using the total energy as a function of the concentration, we determine the effective chemical potentials in bulk and at the surface, which can be used to estimate the surface segregation energies.

AB - Using ab initio calculations we investigated the surface energies of paramagnetic Fe1 - c - nCrcNin random alloys within the concentration range of 0.12 ≤ c ≤ 0.32 and 0.04 ≤ n ≤ 0.32. These alloys crystallize mainly in the face centred cubic (fcc) structure and constitute the main building blocks of austenitic stainless steels. It is shown that all alloys have the lowest surface energies along the most close packed crystal orientation, namely the fcc (111) surfaces. The amount of Ni seems to have little effect on the surface energy, while almost all composition-driven change may be attributed to the changes in the Cr content. Within the studied compositional range, the change of the surface energy with the composition is of the order of 10%. Trends of the surface energy can be related to the magnetic structure of surfaces. Using the total energy as a function of the concentration, we determine the effective chemical potentials in bulk and at the surface, which can be used to estimate the surface segregation energies.

KW - Alloy surface

KW - Austenitic

KW - FeCrNi

KW - First-principles calculation

KW - Stainless steel

KW - Surface energy

UR - http://www.scopus.com/inward/record.url?scp=84873060451&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2012.12.007

DO - 10.1016/j.susc.2012.12.007

M3 - Article

VL - 609

SP - 190

EP - 194

JO - Surcface Science

JF - Surcface Science

SN - 0039-6028

ER -