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Magnetic Origin of the Chemical Balance in Alloyed Fe–Cr Stainless Steels: First-Principles and Ising Model Study

Erno Airiskallio, Eero Nurmi, I. Juhani Väyrynen, Kalevi Kokko, Matti Ropo, Marko P.J. Punkkinen, Börje Johansson, Levente Vitos, Magnetic Origin of the Chemical Balance in Alloyed Fe–Cr Stainless Steels: First-Principles and Ising Model Study. Computational Materials Science 92, 135–140, 2014.

Abstract:

ron–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.

BibTeX entry:

@ARTICLE{jAiNuVxKoRoPuJoVi14a,
  title = {Magnetic Origin of the Chemical Balance in Alloyed Fe–Cr Stainless Steels: First-Principles and Ising Model Study},
  author = {Airiskallio, Erno and Nurmi, Eero and Väyrynen, I. Juhani and Kokko, Kalevi and Ropo, Matti and Punkkinen, Marko P.J. and Johansson, Börje and Vitos, Levente},
  journal = {Computational Materials Science},
  volume = {92},
  publisher = {Elsevier},
  pages = {135–140},
  year = {2014},
  keywords = {First principles calculation, Ising model, Stainless steel, Corrosion protection, Fe, Cr, Al, Ti, V, Mn, Co, Ni, Mo, Magnetic moment, Mixing energy, Chemical potential},
  ISSN = {0927-0256},
}

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