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Two-band modeling of alpha-prime phase formation in Fe-Cr
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 21, 1-6 p.Article in journal (Refereed) Published
Abstract [en]

We have developed a two-band model of Fe-Cr, fitted to properties of the ferromagnetic alloy. Fitting many-body functionals to the calculated mixing enthalpy of the alloy and the mixed interstitial binding energy in iron, our potential reproduces changes in sign of the formation energy as a function of Cr concentration. When applied in kinetic Monte Carlo simulations, the potential correctly predicts decomposition of initially random Fe-Cr alloys into the alpha-prime phase as function of Cr concentration.

Place, publisher, year, edition, pages
2005. Vol. 72, no 21, 1-6 p.
Keyword [en]
augmented-wave method, embedded-atom-method, transition-metals, formation energies, alloys, potentials, separation, simulations, impurities, chromium
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-15292DOI: 10.1103/PhysRevB.72.214119ISI: 000234335400052ScopusID: 2-s2.0-29744442056OAI: diva2:333333

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-05-25Bibliographically approved

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Olsson, PärWallenius, Janne
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