Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling
2009 (English)In: Scientific basis for nuclear waste management XXXIII, Materials Research Society, 2009, 469-476 p.Conference paper (Refereed)
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.
, Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 1193
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
Other Materials Engineering
IdentifiersURN: urn:nbn:se:kth:diva-152438ScopusID: 2-s2.0-77951696283ISBN: 978-160511166-7OAI: oai:DiVA.org:kth-152438DiVA: diva2:750328
32nd Symposium on Scientific Basis for Nuclear Waste Management, 24 May 2009 through 29 May 2009, St. Petersburg, Russia
QC 201409292014-09-292014-09-262014-09-29Bibliographically approved