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

Airiskallio, E. and Nurmi, E. and Väyrynen, I. J. and Kokko, K. and Ropo, M. and Punkkinen, M. P. J. and Johansson, B. and Vitos, Levente (2014) Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study. COMPUTATIONAL MATERIALS SCIENCE, 92. pp. 135-140. ISSN 0927-0256

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Abstract

Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been obtained. Some of the new results are quite unexpected and call for further investigations. The present study addresses the magnetic contribution in the atomic driving forces behind the chemical composition in Fe-Cr alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method and an Ising-type spin model, it is found that the magnetic moment of the solute atom combined with the induced changes in the magnetic moments of the host atoms form the main framework 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 tuning of the microstructure and corrosion protection of low-Cr steels.

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