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