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dc.contributor.author
Pascuet, Maria Ines Magdalena
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dc.contributor.author
Martínez, E.
dc.contributor.author
Monnet, G.
dc.contributor.author
Malerba, L.
dc.date.available
2018-04-06T19:23:49Z
dc.date.issued
2017-10
dc.identifier.citation
Pascuet, Maria Ines Magdalena; Martínez, E.; Monnet, G.; Malerba, L.; Solute effects on edge dislocation pinning in complex alpha-Fe alloys; Elsevier Science; Journal of Nuclear Materials; 494; 10-2017; 311-321
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/41218
dc.description.abstract
Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Iron Alloys
dc.subject
Segregation
dc.subject
Edge Dislocation Mobility
dc.subject
Monte Carlo
dc.title
Solute effects on edge dislocation pinning in complex alpha-Fe alloys
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-04-06T13:52:09Z
dc.journal.volume
494
dc.journal.pagination
311-321
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina
dc.description.fil
Fil: Martínez, E.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Monnet, G.. EDF–R&D; Francia
dc.description.fil
Fil: Malerba, L.. SCK•CEN. Structural Materials Expert Group. Nuclear Materials Institute; Bélgica
dc.journal.title
Journal of Nuclear Materials
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311517302441
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2017.07.049
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