TUTCRIS - Tampereen teknillinen yliopisto


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



JulkaisuComputational Materials Science
DOI - pysyväislinkit
TilaJulkaistu - 2014
OKM-julkaisutyyppiA1 Alkuperäisartikkeli


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.