Interatomic potentials consistent with thermodynamics: the FeCu system

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Interatomic potentials consistent with thermodynamics: the FeCu system. / Pasianot, Roberto C.; Malerba, Lorenzo; Bonny, Giovanni (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 360, No. 2, 02.2007, p. 118-127.

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Pasianot, Roberto C. ; Malerba, Lorenzo ; Bonny, Giovanni. / Interatomic potentials consistent with thermodynamics: the FeCu system. In: Journal of Nuclear Materials. 2007 ; Vol. 360, No. 2. pp. 118-127.

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@article{a3af0872640544ceb431ad8b61246300,
title = "Interatomic potentials consistent with thermodynamics: the FeCu system",
abstract = "A methodology is developed to fit semi-empirical interatomic potentials aimed at obtaining a consistent thermodynamic behavior. The procedure is based on the cluster variation method theory which is seamlessly integrated to the other more standard equations of the fitting technique. A new interatomic potential for the Fe-Cu system is thus built within the framework of the embedded atom method, to be used in studies of the microstructure evolution of Fe-Cu alloys under irradiation. The potential is shown to reproduce very reasonably the Cu solubility curve in the Fe matrix as well as to lead to enhanced description of the point defect kinetics behavior with respect to previous interaction models. Limitations of the fitting technique and possible ways of improvement are discussed.",
keywords = "interatomic potentials, FeCu alloys",
author = "Pasianot, {Roberto C.} and Lorenzo Malerba and Giovanni Bonny",
note = "Score = 10",
year = "2007",
month = "2",
doi = "10.1016/j.jnucmat.2006.09.008",
language = "English",
volume = "360",
pages = "118--127",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "2",

}

RIS - Download

TY - JOUR

T1 - Interatomic potentials consistent with thermodynamics: the FeCu system

AU - Pasianot, Roberto C.

AU - Malerba, Lorenzo

A2 - Bonny, Giovanni

N1 - Score = 10

PY - 2007/2

Y1 - 2007/2

N2 - A methodology is developed to fit semi-empirical interatomic potentials aimed at obtaining a consistent thermodynamic behavior. The procedure is based on the cluster variation method theory which is seamlessly integrated to the other more standard equations of the fitting technique. A new interatomic potential for the Fe-Cu system is thus built within the framework of the embedded atom method, to be used in studies of the microstructure evolution of Fe-Cu alloys under irradiation. The potential is shown to reproduce very reasonably the Cu solubility curve in the Fe matrix as well as to lead to enhanced description of the point defect kinetics behavior with respect to previous interaction models. Limitations of the fitting technique and possible ways of improvement are discussed.

AB - A methodology is developed to fit semi-empirical interatomic potentials aimed at obtaining a consistent thermodynamic behavior. The procedure is based on the cluster variation method theory which is seamlessly integrated to the other more standard equations of the fitting technique. A new interatomic potential for the Fe-Cu system is thus built within the framework of the embedded atom method, to be used in studies of the microstructure evolution of Fe-Cu alloys under irradiation. The potential is shown to reproduce very reasonably the Cu solubility curve in the Fe matrix as well as to lead to enhanced description of the point defect kinetics behavior with respect to previous interaction models. Limitations of the fitting technique and possible ways of improvement are discussed.

KW - interatomic potentials

KW - FeCu alloys

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_73161

UR - http://knowledgecentre.sckcen.be/so2/bibref/3918

U2 - 10.1016/j.jnucmat.2006.09.008

DO - 10.1016/j.jnucmat.2006.09.008

M3 - Article

VL - 360

SP - 118

EP - 127

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 2

ER -

ID: 254858