Atomic, electronic, and magnetic structure of iron-based sigma-phases
2005 (English)In: Integrative and Interdisciplinary Aspects of Intermetallics / [ed] MIlls, MJ; Inui, H; Clemens, H; Fu, CL, WARRENDALE: MATERIALS RESEARCH SOCIETY , 2005, Vol. 842, 517-522 p.Conference paper (Refereed)
A combination of ab initio total energy calculations with Calphad approach is applied to model the site occupancy and thermodynamic properties of the Fe-Cr, Co-Cr, Fe-V, and Fe-Mo binary sigma-phases as a function of composition and temperature. For each binary sigma-phase the parameters of the model are the ab initio calculated total energies of so-called end-member compounds, which represent all the 2(5)=32 variants of complete occupancy of each of the five crystallographically inequivalent sites by one or the other alloy component, The paramagnetic state of the sigma-phases has been taken into account within the disordered local moment approach. The Fe and Co atoms are found to retain high spin moments when they occupy high-coordination-number sites in the structure. Using our model we were able to reproduce the experimentally observed site occupancy in the FeCr sigma-phase. The calculated site occupancies in the Co-Cr, Fe-V, and Fe-Mo sigma-phases are also presented and discussed.
Place, publisher, year, edition, pages
WARRENDALE: MATERIALS RESEARCH SOCIETY , 2005. Vol. 842, 517-522 p.
, MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, ISSN 0272-9172 ; 842
transition-metal alloys, energy, approximation, fe
IdentifiersURN: urn:nbn:se:kth:diva-42997ISI: 000230340600082ScopusID: 2-s2.0-23844525561ISBN: 1-55899-790-3OAI: oai:DiVA.org:kth-42997DiVA: diva2:447767
Symposium on Integrative and Interdisciplinary Aspects of Intermetallics held at the 2004 MRS Fall Meeting. Boston, MA. NOV 29-DEC 01, 2004
QC 201110132011-10-132011-10-132016-05-11Bibliographically approved