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Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling

  • O.I. Gorbatov (a1), A.V. Ruban (a2), P.A. Korzhavyi (a2) and Yu.N. Gornostyrev (a1) (a3)

Abstract

Theoretical modeling of the decomposition in bcc Fe-Cu alloys has been performed using a combined approach which includes ab-initio calculations of the effective cluster interactions and statistical-mechanical (Monte Carlo) simulations. We showed that the effective Cu-Cu and Cu-vacancy interactions in the bcc Fe matrix have a strong dependence on the global magnetic state of iron. As a result, all the related thermodynamic properties of the alloys (such as solubility limit and diffusivity) are expected to have a pronounced non-Arrhenius temperature behavior, originated from variation of the global magnetization with temperature. We find that strong Cu-vacancy interactions in the bcc Fe matrix lead to a remarkable effect of vacancies on the Cu precipitation and significantly modify the alloy decomposition kinetics under irradiation.

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Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling

  • O.I. Gorbatov (a1), A.V. Ruban (a2), P.A. Korzhavyi (a2) and Yu.N. Gornostyrev (a1) (a3)

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