× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

2005--Olsson-P-Wallenius-J-Domain-C-et-al--Fe-Cr

Citation: P. Olsson, J. Wallenius, C. Domain, K. Nordlund, and L. Malerba (2005), "Two-band modeling of α-prime phase formation in Fe-Cr", Physical Review B, 72(21), 214119. DOI: 10.1103/physrevb.72.214119.

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 α-prime phase as function of Cr concentration.

Citation: P. Olsson, J. Wallenius, C. Domain, K. Nordlund, and L. Malerba (2006), "Erratum: Two-band modeling of α-prime phase formation in Fe-Cr [Phys. Rev. B 72, 214119 (2005)]", Physical Review B, 74(22), 229906. DOI: 10.1103/physrevb.74.229906.