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Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0002-9920-5393
2009 (Engelska)Ingår i: Scientific basis for nuclear waste management XXXIII, Materials Research Society, 2009, s. 469-476Konferensbidrag, Publicerat paper (Refereegranskat)
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.

Ort, förlag, år, upplaga, sidor
Materials Research Society, 2009. s. 469-476
Serie
Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 1193
Nyckelord [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
Nationell ämneskategori
Annan materialteknik
Identifikatorer
URN: urn:nbn:se:kth:diva-152438Scopus ID: 2-s2.0-77951696283ISBN: 978-160511166-7 (tryckt)OAI: oai:DiVA.org:kth-152438DiVA, id: diva2:750328
Konferens
32nd Symposium on Scientific Basis for Nuclear Waste Management, 24 May 2009 through 29 May 2009, St. Petersburg, Russia
Anmärkning

QC 20140929

Tillgänglig från: 2014-09-29 Skapad: 2014-09-26 Senast uppdaterad: 2014-09-29Bibliografiskt granskad

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Korzhavyi, Pavel A.

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