Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys: Ab initio modeling
2008 (English)In: MATERIALS ISSUES FOR GENERATION IV SYSTEMS: STATUS, OPEN QUESTIONS AND CHALLENGES, 2008, 153-168 p.Conference paper (Refereed)
We review recent developments in the field of ab initio electronic structure theory and its application for studies of phase stability of alloy systems. Basic ideas behind state-of-the-art techniques for first-principles theoretical simulations of the phase stabilities and properties of intermetallic compounds and alloys based on the density functional theory are outlined. We concentrate on methods that allow for an efficient treatment of disorder effects, and illustrate their predictive power for the case of Fe-Cr system. We show that in the ferromagnetic alloys there are peculiarities of the mixing enthalpy in the low-Cr region in the bee phase. Thus the stability of the Cr containing steels stems from the negative mixing enthalpy at low concentrations of chromium. We explain the effect by the strong concentration dependence of the interatomic interactions in Fe-Cr system.
Place, publisher, year, edition, pages
2008. 153-168 p.
, NATO Science for Peace and Security Series B - Physics and Biophysics, ISSN 1871-465X
phase stability, electronic structure theory, interatomic interactions, intermetallic alloys, Fe-Cr system
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-62847DOI: 10.1007/978-1-4020-8422-5\_7ISI: 000256301500007OAI: oai:DiVA.org:kth-62847DiVA: diva2:481219
Conference of the NATO Advanced Study Institute on Materials Issues for Generation IV Systems, Inst Etudes Sci Cargese, Corsica, FRANCE, SEP 24-OCT 06, 2007
Conference of the NATO Advanced Study Institute on Materials Issues for Generation IV Systems, Inst Etudes Sci Cargese, Corsica, FRANCE, SEP 24-OCT 06, 2007. QC 201202012012-01-202012-01-202012-02-01Bibliographically approved