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Atomic, electronic, and magnetic structure of iron-based sigma-phases
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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, Published paper (Refereed)
Abstract [en]

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.
Series
MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, ISSN 0272-9172 ; 842
Keyword [en]
transition-metal alloys, energy, approximation, fe
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-42997ISI: 000230340600082Scopus ID: 2-s2.0-23844525561ISBN: 1-55899-790-3 (print)OAI: oai:DiVA.org:kth-42997DiVA: diva2:447767
Conference
Symposium on Integrative and Interdisciplinary Aspects of Intermetallics held at the 2004 MRS Fall Meeting. Boston, MA. NOV 29-DEC 01, 2004
Note

QC 20111013

Available from: 2011-10-13 Created: 2011-10-13 Last updated: 2016-05-11Bibliographically approved

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Korzhavyi, Pavel A.Selleby, Malin

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