Two-band modelling of a-prime phase formation in Fe-Cr
2005 (English)In: Phys. Rev. B, Vol. 72, no 21, 214119Article in journal (Refereed) Published
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, 214119
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-93596DOI: 10.1103/PhysRevB.72.214119ISI: 000234335400052OAI: oai:DiVA.org:uu-93596DiVA: diva2:167122