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

Pär Olsson; Janne Wallenius; Christophe Domain; Kai Nordlund; Lorenzo Malerba

doi:10.1103/PhysRevB.72.214119

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

Pär Olsson, Janne Wallenius, Christophe Domain, Kai Nordlund, Lorenzo Malerba

Research output › peer-review

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.

Original language	English
Article number	214119
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevB.72.214119
State	Published - Dec 2005

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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Cite this

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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.",

keywords = "Two band model, Phase formation, Fe-Cr, Alpha prime",

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AU - Malerba, Lorenzo

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AB - 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.

KW - Two band model

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