First-principles calculations as a new tool in steel research
2008 (English)In: 6th European Stainless Steel Conference, Science and Market Helsinki, Finland, June 10-13, 2008: Proceedings / [ed] P. Karjalainen and S. Hertzman, Jernkontoret , 2008, 279-284 p.Conference paper (Refereed)
Great scepticism over the earliest applications of the first-principles theory to the calculation of the ground state properties of real systems in the 70’s and 80’s has gradually turned into a widespread belief in its quantitative accuracy and predictive power, due to a great number of successful applications to very different systems and problems, so that several leading materials manufacturing companies have initiated first-principles based research programs aimed at design of new materials. However, the role of first-principles calculations in the design process, and, most importantly, their potential, remain quite obscure. We therefore try to give a “balanced” view on the possibilities of first-principles calculations, not only telling success stories, but also discussing their problems and limitations. Then, we demonstrate uniqueness of the information that can be obtained using first-principles methods. Thus we determine their place among the traditional research methods and tools in materials science. In order to show the capabilities of first-principles calculations, we present some recent applications of first-principles methods to investigation of the thermodynamic and kinetic properties of austenitic (including high-nitrogen) and ferritic steels, at the atomic level. Finally, we indicate problems, related to steel research and development, where first-principles methods (together with other experimental or theoretical techniques) can lead to substantial progress or even breakthroughs.
Place, publisher, year, edition, pages
Jernkontoret , 2008. 279-284 p.
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-85774ISBN: 91-974131-9-4OAI: oai:DiVA.org:kth-85774DiVA: diva2:500127
6th European Stainless Steel Conference
QC 201203012012-02-132012-02-132012-03-01Bibliographically approved