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

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Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project. / Malerba, Lorenzo; et al. ; Terentyev, Dmitry (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 406, No. 1, 10.2010, p. 7-18.

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@article{5821f331617b4197a65747640f6281d8,
title = "Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project",
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.",
keywords = "ab initio, interatomic potentials, Perfect project",
author = "Lorenzo Malerba and {et al.} and Dmitry Terentyev",
note = "Score = 10",
year = "2010",
month = "10",
doi = "10.1016/j.jnucmat.2010.05.016",
language = "English",
volume = "406",
pages = "7--18",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1",

}

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TY - JOUR

T1 - Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project

AU - Malerba, Lorenzo

AU - et al.

A2 - Terentyev, Dmitry

N1 - Score = 10

PY - 2010/10

Y1 - 2010/10

N2 - 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.

AB - 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.

KW - ab initio

KW - interatomic potentials

KW - Perfect project

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_108417

UR - http://knowledgecentre.sckcen.be/so2/bibref/7241

U2 - 10.1016/j.jnucmat.2010.05.016

DO - 10.1016/j.jnucmat.2010.05.016

M3 - Article

VL - 406

SP - 7

EP - 18

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1

ER -

ID: 378783