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Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9920-5393
2009 (English)In: Scientific basis for nuclear waste management XXXIII, Materials Research Society, 2009, 469-476 p.Conference paper, Published paper (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
Materials Research Society, 2009. 469-476 p.
Series
Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 1193
Keyword [en]
Ab initio, Ab initio calculations, Alloy decomposition, Diffusivities, Effective cluster interactions, Fe-Cu alloys, Magnetic state, matrix, MONTE CARLO, Non-Arrhenius temperature, Solubility limits, Theoretical modeling, Alloys, Copper alloys, Epitaxial growth, Iron alloys, Precipitation (chemical), Radioactive wastes, Thermodynamic properties, Vacancies, Waste management
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-152438Scopus ID: 2-s2.0-77951696283ISBN: 978-160511166-7 (print)OAI: oai:DiVA.org:kth-152438DiVA: diva2:750328
Conference
32nd Symposium on Scientific Basis for Nuclear Waste Management, 24 May 2009 through 29 May 2009, St. Petersburg, Russia
Note

QC 20140929

Available from: 2014-09-29 Created: 2014-09-26 Last updated: 2014-09-29Bibliographically approved

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Korzhavyi, Pavel A.

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Ruban, Andrei V.Korzhavyi, Pavel A.
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CiteExportLink to record
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Citation style
  • apa
  • harvard1
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More styles
Language
  • de-DE
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Output format
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