A1 Refereed original research article in a scientific journal

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




AuthorsAiriskallio E, Nurmi E, Vayrynen IJ, Kokko K, Ropo M, Punkkinen MPJ, Johansson B, Vitos L

PublisherELSEVIER SCIENCE BV

Publication year2014

JournalComputational Materials Science

Journal name in sourceCOMPUTATIONAL MATERIALS SCIENCE

Journal acronymCOMP MATER SCI

Volume92

First page 135

Last page140

Number of pages6

ISSN0927-0256

DOIhttps://doi.org/10.1016/j.commatsci.2014.05.036


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. (C) 2014 Elsevier B. V. All rights reserved.



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