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.
Original language | English |
---|---|
Pages (from-to) | 214119-1 |
Journal | Physical Review B |
Volume | 72 |
State | Published - 21 Dec 2005 |