Stainless steel alloys from first-principles theory
2011 (English)In: 7th European Stainless Steel Conference: Science and Market, Proceedings, Associazione Italiana di Metallurgia , 2011Conference paper (Refereed)
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.
Place, publisher, year, edition, pages
Associazione Italiana di Metallurgia , 2011.
Density functional theory, Elastic properties, First-principles theory, Magnetism, Stacking fault energy, Stainless steels
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-164996ScopusID: 2-s2.0-84909594595ISBN: 9788885298842OAI: oai:DiVA.org:kth-164996DiVA: diva2:807025
7th European Stainless Steel Conference: Science and Market, Como, Italy, 21 September 2011 through 23 September 2011
QC 201504222015-04-222015-04-212015-04-22Bibliographically approved