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

par Govers, Kevin ;Lemehov, Sergei;Hou, Marc ;Verwerft, Marc
Référence Journal of nuclear materials, 366, 1-2, page (161-177)
Publication Publié, 2007-06

Article révisé par les pairs

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Résumé :

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. © 2007 Elsevier B.V. All rights reserved.