Two-band modeling of alpha-prime phase formation in Fe-Cr
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
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.
augmented-wave method, embedded-atom-method, transition-metals, formation energies, alloys, potentials, separation, simulations, impurities, chromium
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-15292DOI: 10.1103/PhysRevB.72.214119ISI: 000234335400052ScopusID: 2-s2.0-29744442056OAI: oai:DiVA.org:kth-15292DiVA: diva2:333333
QC 201005252010-08-052010-08-052016-05-25Bibliographically approved