Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys

摘要

Accurate description of materials requires the most advanced atomic-scale techniques from\ud\udboth experimental and theoretical areas. In spite of the vast number of available techniques,\ud\udhowever, the experimental study of the atomic-scale properties and phenomena even in\ud\udsimple solids is rather difficult. In steels the challenges become more complex due to the\ud\udinterplay between the structural, chemical and magnetic effects. On the other hand,\ud\udadvanced computational methods based on density functional theory ensure a proper\ud\udplatform for studying the fundamental properties of steel materials from first-principles. In\ud\ud1980’s the first-principles description of the thermodynamic properties of elemental iron\ud\udwas still on the borderline of atomistic simulations. Today the numerous application-\udoriented activities at the industrial and academic sectors are paired by a rapidly increasing\ud\udscientific interest. This is reflected by the number of publications on ab initio steel research,\ud\udwhich has increased from null to about one thousand within the last two decades. Our\ud\udresearch group has a well established position in developing and applying computational\ud\udcodes for steel related applications. Using our ab initio tools, we have presented an insight to\ud\udthe electronic and magnetic structure, and micromechanical properties of austenite and\ud\udferrite stainless steel alloys. In the present contribution, we review the most important\ud\uddevelopments within the ab initio quantum mechanics aided steel design with special emphasis\ud\udon the role of magnetism on the fundamental properties of alloy steels.