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
SN - 0022-3115
VL - 366
SP - 161
EP - 177
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-2
ER -