Two-band modeling of $\ensuremath{\alpha}$-prime phase formation in Fe-Cr

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

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

Phys. Rev. B 72, 214119 – Published 21 December 2005; Erratum Phys. Rev. B 74, 229906 (2006)

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.

Received 8 August 2005

DOI:https://doi.org/10.1103/PhysRevB.72.214119

Erratum

Erratum: Two-band modeling of $α$ -prime phase formation in Fe-Cr [Phys. Rev. B 72, 214119 (2005)]

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

Phys. Rev. B 74, 229906 (2006)

Authors & Affiliations

Pär Olsson¹, Janne Wallenius^1,2, Christophe Domain³, Kai Nordlund⁴, and Lorenzo Malerba⁵

¹Department of Neutron Research, Uppsala University, Uppsala, Sweden
²Department of Nuclear and Reactor Physics, Royal Institute of Technology, Stockholm, Sweden
³Department of Materials and Mechanics of Components, EDF R&D, Moret sur Loing, France
⁴Accelerator Laboratory, University of Helsinki, Helsinki, Finland
⁵Reactor Materials Research Unit, SCK-CEN, Mol, Belgium

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Vol. 72, Iss. 21 — 1 December 2005

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Physical Review B

covering condensed matter and materials physics

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

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

Phys. Rev. B 72, 214119 – Published 21 December 2005; Erratum Phys. Rev. B 74, 229906 (2006)

Abstract

Erratum

Erratum: Two-band modeling of $α$ -prime phase formation in Fe-Cr [Phys. Rev. B 72, 214119 (2005)]

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

Phys. Rev. B 74, 229906 (2006)

Authors & Affiliations

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Physical Review B

covering condensed matter and materials physics

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

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

Phys. Rev. B 72, 214119 – Published 21 December 2005; Erratum Phys. Rev. B 74, 229906 (2006)

Abstract

Erratum

Erratum: Two-band modeling of α-prime phase formation in Fe-Cr [Phys. Rev. B 72, 214119 (2005)]

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

Phys. Rev. B 74, 229906 (2006)

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

Erratum: Two-band modeling of $α$ -prime phase formation in Fe-Cr [Phys. Rev. B 72, 214119 (2005)]