Chemical composition-elastic property maps of austenitic stainless steels
2003 (English)In: Solid State Sciences, ISSN 1293-2558, Vol. 5, no 6, 931-936 p.Article in journal (Refereed) Published
Despite a tremendous development during the last decades, both as regards computer power and methodology, it has remained impossible to treat steel at a fundamental atomic level. However, recently we have shown [L. Vitos, P.A. Korzhavyi, B. Johansson, Phys. Rev. Lett. 88 (2002) 155501] that the most efficient theories of random substitutional alloys combined with advanced numerical techniques have made possible to establish a theoretical insight to the electronic structure of stainless steels. Here a detailed description of the quantum-mechanical modeling of austenitic stainless steels is presented. We adopt an ab initio electronic structure calculation method based on the coherent potential approximation, implemented within the framework of the exact muffin tin orbitals theory, to map the chemical composition distributions of austenitic stainless steels into the elastic property distributions. The so generated database can be fruitfully used in the design of new class of steel alloys.
Place, publisher, year, edition, pages
2003. Vol. 5, no 6, 931-936 p.
coherent-potential approximation, ab-initio, alloys, transition, constants, temperatures, hardness, exchange, energy, metals
Metallurgy and Metallic Materials Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-22745DOI: 10.1016/S1293-2558(03)00118-3ISI: 000184765000012OAI: oai:DiVA.org:kth-22745DiVA: diva2:341443
QC 20100525 QC 20120208 NR 201408042010-08-102010-08-102012-02-13Bibliographically approved