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

Published online by Cambridge University Press:  15 February 2011

O.I. Gorbatov ,
A.V. Ruban ,
P.A. Korzhavyi  and
Yu.N. Gornostyrev
O.I. Gorbatov
Affiliation:
Institute of Quantum Materials Science, Ekaterinburg 620107, Russia
A.V. Ruban
Affiliation:
Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden
P.A. Korzhavyi
Affiliation:
Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden
Yu.N. Gornostyrev
Affiliation:
Institute of Quantum Materials Science, Ekaterinburg 620107, Russia Institute of Metal Physics, Ural Division RAS, Ekaterinburg 620041, Russia
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1193: Scientific Basis for Nuclear Waste Management XXXIII , 2009 , 469
Copyright
Copyright © Materials Research Society 2009

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