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Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

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Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels : First-principles and Ising model study. / Airiskallio, E.; Nurmi, E.; Väyrynen, I. J.; Kokko, K.; Ropo, M.; Punkkinen, M. P J; Johansson, B.; Vitos, L.

In: Computational Materials Science, Vol. 92, 2014, p. 135-140.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Airiskallio, E, Nurmi, E, Väyrynen, IJ, Kokko, K, Ropo, M, Punkkinen, MPJ, Johansson, B & Vitos, L 2014, 'Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study', Computational Materials Science, vol. 92, pp. 135-140. https://doi.org/10.1016/j.commatsci.2014.05.036

APA

Airiskallio, E., Nurmi, E., Väyrynen, I. J., Kokko, K., Ropo, M., Punkkinen, M. P. J., ... Vitos, L. (2014). Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study. Computational Materials Science, 92, 135-140. https://doi.org/10.1016/j.commatsci.2014.05.036

Vancouver

Airiskallio E, Nurmi E, Väyrynen IJ, Kokko K, Ropo M, Punkkinen MPJ et al. Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study. Computational Materials Science. 2014;92:135-140. https://doi.org/10.1016/j.commatsci.2014.05.036

Author

Airiskallio, E. ; Nurmi, E. ; Väyrynen, I. J. ; Kokko, K. ; Ropo, M. ; Punkkinen, M. P J ; Johansson, B. ; Vitos, L. / Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels : First-principles and Ising model study. In: Computational Materials Science. 2014 ; Vol. 92. pp. 135-140.

Bibtex - Download

@article{d424d9abbaa24b1e8afa34b5a8db16bc,
title = "Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study",
abstract = "Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.",
keywords = "Al, Chemical potential, Co, Corrosion protection, Cr, Fe, First principles calculation, Ising model, Magnetic moment, Mixing energy, Mn, Mo, Ni, Stainless steel, Ti, V",
author = "E. Airiskallio and E. Nurmi and V{\"a}yrynen, {I. J.} and K. Kokko and M. Ropo and Punkkinen, {M. P J} and B. Johansson and L. Vitos",
year = "2014",
doi = "10.1016/j.commatsci.2014.05.036",
language = "English",
volume = "92",
pages = "135--140",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels

T2 - First-principles and Ising model study

AU - Airiskallio, E.

AU - Nurmi, E.

AU - Väyrynen, I. J.

AU - Kokko, K.

AU - Ropo, M.

AU - Punkkinen, M. P J

AU - Johansson, B.

AU - Vitos, L.

PY - 2014

Y1 - 2014

N2 - Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.

AB - Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.

KW - Al

KW - Chemical potential

KW - Co

KW - Corrosion protection

KW - Cr

KW - Fe

KW - First principles calculation

KW - Ising model

KW - Magnetic moment

KW - Mixing energy

KW - Mn

KW - Mo

KW - Ni

KW - Stainless steel

KW - Ti

KW - V

UR - http://www.scopus.com/inward/record.url?scp=84902660256&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2014.05.036

DO - 10.1016/j.commatsci.2014.05.036

M3 - Article

VL - 92

SP - 135

EP - 140

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -