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dc.contributor.author
Terentyev, D.
dc.contributor.author
Bonny, G.
dc.contributor.author
Castin, Nicolas
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dc.contributor.author
Domain, C.
dc.contributor.author
Malerba, L.
dc.contributor.author
Olsson, P.
dc.contributor.author
Moloddtsov, V.
dc.contributor.author
Pasianot, Roberto Cesar
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dc.date.available
2023-03-28T12:06:13Z
dc.date.issued
2011-01
dc.identifier.citation
Terentyev, D.; Bonny, G.; Castin, Nicolas; Domain, C.; Malerba, L.; et al.; Further development of large-scale atomistic modelling techniques for Fe-Cr alloys; Elsevier Science; Journal of Nuclear Materials; 409; 2; 1-2011; 167-175
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/191780
dc.description.abstract
In this paper we review the current status of our efforts to model the Fe-Cr system, which is a model alloy for high-Cr ferritic-martensitic steels, using large-scale atomistic methods. The core of such methods are semi-empirical interatomic potentials. Here we discuss their performance with respect to the features that are important for an accurate description of radiation effects in Fe-Cr alloys. We describe their most recent improvements regarding macroscopic thermodynamic properties as well as microscopic point-defect properties. Furthermore we describe a new type of large-scale atomistic kinetic Monte Carlo (AKMC) approach driven by an artificial neural network (ANN) regression method to generate the local migration barrier for a defect accounting for the local chemistry around it. The results of the thermal annealing of the Fe-20Cr alloy modelled using this AKMC approach, parameterized by our newly developed potential, were found to be in very good agreement with experimental data. Furthermore the interaction of a 1/2 〈1 1 1〉 screw dislocation with Cr precipitates as obtained from the AKMC simulations was studied using the same potential. In summary, we critically discuss our current achievements, findings and outline issues to be addressed in the near future development.
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-sa/2.5/ar/
dc.subject
FE-CR ALLOYS
dc.subject
ATOMISTIC MODELLING
dc.subject
RADIATION EFFECTS
dc.subject
DISLOCATIONS
dc.subject.classification
Otras Ingeniería de los Materiales
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dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Further development of large-scale atomistic modelling techniques for Fe-Cr 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
2023-03-23T12:32:00Z
dc.journal.volume
409
dc.journal.number
2
dc.journal.pagination
167-175
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Terentyev, D.. Nuclear Materials Science Institute; Bélgica
dc.description.fil
Fil: Bonny, G.. Nuclear Materials Science Institute; Bélgica
dc.description.fil
Fil: Castin, Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Domain, C.. No especifíca;
dc.description.fil
Fil: Malerba, L.. Nuclear Materials Science Institute; Bélgica
dc.description.fil
Fil: Olsson, P.. No especifíca;
dc.description.fil
Fil: Moloddtsov, V.. No especifíca;
dc.description.fil
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
dc.journal.title
Journal of Nuclear Materials
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2010.09.024
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