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dc.contributor.author
Malerba, L.
dc.contributor.author
Ackland, G.J.
dc.contributor.author
Becquart, C. S.
dc.contributor.author
Bonny, G.
dc.contributor.author
Domain, C.
dc.contributor.author
Dudarev, S. L.
dc.contributor.author
Fu, C. C.
dc.contributor.author
Hepburn, D.
dc.contributor.author
Marinica, M.C.
dc.contributor.author
Olsson, P.
dc.contributor.author
Pasianot, Roberto Cesar
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dc.contributor.author
Raulot, J. M.
dc.contributor.author
Soisson, F.
dc.contributor.author
Terentyev, D.
dc.contributor.author
Vincent, E.
dc.contributor.author
Willaime, F.
dc.date.available
2023-03-15T15:02:11Z
dc.date.issued
2010-11
dc.identifier.citation
Malerba, L.; Ackland, G.J.; Becquart, C. S.; Bonny, G.; Domain, C.; et al.; Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project; Elsevier Science; Journal of Nuclear Materials; 406; 1; 11-2010; 7-18
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/190612
dc.description.abstract
The objective of the FP6 Perfect Project was to develop a first example of integrated multiscale computational models, capable of describing the effects of irradiation in nuclear reactor components, namely vessel and internals. The use of ab initio techniques to study, in the most reliable way currently possible, atomic-level interactions between species and defects, and the transfer of this knowledge to interatomic potentials, of use for large scale dynamic simulations, lie at the core of this effort. The target materials of the Project were bainitic steels (vessel) and austenitic steels (internals), i.e. iron alloys. In this article, the advances made within the Project in the understanding of defect properties in Fe alloys, by means of ab initio calculations, and in the development of interatomic potentials for Fe and Fe alloys are overviewed, thereby providing a reference basis for further progress in the field. Emphasis is put in showing how the produced data have enhanced our level of understanding of microstructural processes occurring under irradiation in model alloys and steels used in existing nuclear power plants.
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
AB-INITIO
dc.subject
INTERATOMIC POTENTIALS
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IRON ALLOYS
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PERFECT PROJECT
dc.subject.classification
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
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-03-15T10:15:35Z
dc.journal.volume
406
dc.journal.number
1
dc.journal.pagination
7-18
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Malerba, L.. Institute of Nuclear Materials Science; Bélgica
dc.description.fil
Fil: Ackland, G.J.. University of Edinburgh; Reino Unido
dc.description.fil
Fil: Becquart, C. S.. Université de Lille; Francia
dc.description.fil
Fil: Bonny, G.. Institute of Nuclear Materials Science; Bélgica
dc.description.fil
Fil: Domain, C.. No especifíca;
dc.description.fil
Fil: Dudarev, S. L.. No especifíca;
dc.description.fil
Fil: Fu, C. C.. No especifíca;
dc.description.fil
Fil: Hepburn, D.. University of Edinburgh; Reino Unido
dc.description.fil
Fil: Marinica, M.C.. No especifíca;
dc.description.fil
Fil: Olsson, P.. No especifíca;
dc.description.fil
Fil: Pasianot, Roberto Cesar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Raulot, J. M.. No especifíca;
dc.description.fil
Fil: Soisson, F.. No especifíca;
dc.description.fil
Fil: Terentyev, D.. No especifíca;
dc.description.fil
Fil: Vincent, E.. No especifíca;
dc.description.fil
Fil: Willaime, F.. No especifíca;
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/abs/pii/S002231151000228X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2010.05.016
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