Stainless Steel Alloys from First-principles Theory

  • L. Vitos
  • H. L. Zhang
  • N. Al-Zoubi
  • S. Lu
  • J.-O. Nilsson
  • S. Hertzman
  • G. Nilson
  • B. Johansson


Gaining an accurate description of materials obviously requires the most advanced atomic-scale techniques from
both experimental and theoretical areas. In spite of the vast number of available techniques, however, the
experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In
steels the challenges become more complex due to the interplay between the structural, chemical and magnetic
effects. On the other hand, advanced computational methods based on density functional theory ensure a proper
platform for studying the fundamental properties of steel materials from first-principles. Our group at the Royal
Institute of Technology in Stockholm has an international position in developing and applying computational
codes for such applications. Using our ab initio tools, we have presented an insight to the electronic and
magnetic structure, and micromechanical properties of austenitic stainless steel alloys. In the present
contribution, we review the most important developments within the ab initio quantum-mechanics-aided steel
design with special emphasis on the role of magnetism on the fundamental properties of alloy steels.