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Artículo

Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project

Malerba, L.; Ackland, G.J.; Becquart, C. S.; Bonny, G.; Domain, C.; Dudarev, S. L.; Fu, C. C.; Hepburn, D.; Marinica, M.C.; Olsson, P.; Pasianot, Roberto CesarIcon ; Raulot, J. M.; Soisson, F.; Terentyev, D.; Vincent, E.; Willaime, F.
Fecha de publicación: 11/2010
Editorial: Elsevier Science
Revista: Journal of Nuclear Materials
ISSN: 0022-3115
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Ingeniería de los Materiales

Resumen

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.
Palabras clave: AB-INITIO , INTERATOMIC POTENTIALS , IRON ALLOYS , PERFECT PROJECT
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/190612
URL: https://www.sciencedirect.com/science/article/abs/pii/S002231151000228X
DOI: http://dx.doi.org/10.1016/j.jnucmat.2010.05.016
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Citación
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
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