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

作者：Airiskallio E; Nurmi E; Vayrynen I J; Kokko K^*; Ropo M; Punkkinen M P J; Johansson B; Vitos L

来源：Computational Materials Science, 2014, 92: 135-140.

DOI：10.1016/j.commatsci.2014.05.036

• First principles calculation
• Ising model
• Stainless steel
• Corrosion protection
• Fe
• Cr
• Al
• Ti
• V
• Mn
• Co
• Ni
• Mo
• Magnetic moment
• Mixing energy
• Chemical potential

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.

• 出版日期2014-9