Comparison of interatomic potentials for UO2. Part I: Static calculations

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Comparison of interatomic potentials for UO2. Part I: Static calculations. / Govers, Kevin; Lemehov, Sergei; Hou, Marc; Verwerft, Marc.

In: Journal of Nuclear Materials, Vol. 366, No. 1-2, 30.06.2007, p. 161-177.

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Govers, Kevin ; Lemehov, Sergei ; Hou, Marc ; Verwerft, Marc. / Comparison of interatomic potentials for UO2. Part I: Static calculations. In: Journal of Nuclear Materials. 2007 ; Vol. 366, No. 1-2. pp. 161-177.

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@article{63f7c5f7224e4f4ca7309c6aa881c834,
title = "Comparison of interatomic potentials for UO2. Part I: Static calculations",
abstract = "An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In this perspective the different techniques involving interatomic potentials can play a major role as they permit to simulate such mechanisms at the atomic scale. In this article we will assess the range of applicability of the available interatomic potentials for UO2 by static calculations. Lattice properties have been envisaged, together with defect properties: the formation and activation energies of vacancies and interstitials, the binding energy of small clusters of these defects and the volume change associated with them.",
keywords = "uranium dioxide, UO2, interatomic potential, defect",
author = "Kevin Govers and Sergei Lemehov and Marc Hou and Marc Verwerft",
note = "Score = 10",
year = "2007",
month = jun,
day = "30",
doi = "10.1016/j.jnucmat.2006.12.070",
language = "English",
volume = "366",
pages = "161--177",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1-2",

}

RIS - Download

TY - JOUR

T1 - Comparison of interatomic potentials for UO2. Part I: Static calculations

AU - Govers, Kevin

AU - Lemehov, Sergei

AU - Hou, Marc

AU - Verwerft, Marc

N1 - Score = 10

PY - 2007/6/30

Y1 - 2007/6/30

N2 - An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In this perspective the different techniques involving interatomic potentials can play a major role as they permit to simulate such mechanisms at the atomic scale. In this article we will assess the range of applicability of the available interatomic potentials for UO2 by static calculations. Lattice properties have been envisaged, together with defect properties: the formation and activation energies of vacancies and interstitials, the binding energy of small clusters of these defects and the volume change associated with them.

AB - An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In this perspective the different techniques involving interatomic potentials can play a major role as they permit to simulate such mechanisms at the atomic scale. In this article we will assess the range of applicability of the available interatomic potentials for UO2 by static calculations. Lattice properties have been envisaged, together with defect properties: the formation and activation energies of vacancies and interstitials, the binding energy of small clusters of these defects and the volume change associated with them.

KW - uranium dioxide

KW - UO2

KW - interatomic potential

KW - defect

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_80861

UR - http://knowledgecentre.sckcen.be/so2/bibref/4260

U2 - 10.1016/j.jnucmat.2006.12.070

DO - 10.1016/j.jnucmat.2006.12.070

M3 - Article

VL - 366

SP - 161

EP - 177

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-2

ER -

ID: 118628