Chapter 1 Alloy Steel

Accurate description of materials 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. In

1980’s the first-principles description of the thermodynamic properties of elemental iron

was still on the borderline of atomistic simulations. Today the numerous application-
oriented activities at the industrial and academic sectors are paired by a rapidly increasing

scientific interest. This is reflected by the number of publications on ab initio steel research,

which has increased from null to about one thousand within the last two decades. Our

research group has a well established position in developing and applying computational

codes for steel related applications. Using our ab initio tools, we have presented an insight to

the electronic and magnetic structure, and micromechanical properties of austenite and

ferrite 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.