Two-band modeling of alpha-prime phase formation in Fe-Cr

Research output: Contribution to journalArticle

Authors

Institutes & Expert groups

Documents & links

Abstract

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 -prime phase as function of Cr concentration.

Details

Original languageEnglish
Pages (from-to)214119-1
JournalPhysical Review B
Volume72
Publication statusPublished - 21 Dec 2005

Keywords

  • interatomic potentials, Fe-Cr alloys, computer simulation

ID: 377867