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The atomic site occupancies in the Fe-Cr σ-phase
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2011 (English)In: 17th International Conference on Solid Compounds of Transition Elements, SCTE2010, 2011, 13-16 p.Conference paper (Refereed)
Abstract [en]

The atomic site distribution of the complex σ-phase structure (P42/mnm) has been studied using density functional theory (within the EMTO and WIEN2k codes) applying the cluster expansion method in a mean field approximation at finite temperatures. We found that at low temperatures Fe atoms predominantly occupy the icosahedrally coordinated (A,D) sites, Cr atoms prefer the (B,E) sites with the high coordination numbers, while the C site remains mixed. However, at higher temperature close to 1000 K all occupations become more and more mixed and reproduce well the available experimental data.

Place, publisher, year, edition, pages
2011. 13-16 p.
, Solid State Phenomena, ISSN 1012-0394 ; 170
Keyword [en]
σ-phase, Ab initio calculations, Cluster expansion, Fe-Cr, Atomic sites, Cluster expansion method, Coordination number, Cr atoms, Experimental data, Fe atoms, Finite temperatures, Higher temperatures, Low temperatures, Mean field approximation, Atoms, Calculations, Chromium compounds, Density functional theory, Transition metals, Chromium
National Category
Condensed Matter Physics Other Materials Engineering
URN: urn:nbn:se:kth:diva-151218DOI: 10.4028/ 000291703400004ScopusID: 2-s2.0-79956286937ISBN: 9783037850657OAI: diva2:747832
17th International Conference on Solid Compounds of Transition Elements, SCTE2010

QC 20140917

Available from: 2014-09-17 Created: 2014-09-15 Last updated: 2014-09-17Bibliographically approved

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Ruban, Andrei
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Multiscale Materials Modelling
Condensed Matter PhysicsOther Materials Engineering

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ReferencesLink to record
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