TY - GEN
T1 - Interatomic potentials for atomic-scale simulations of UO2
AU - Govers, Kevin
AU - Lemehov, Sergei
AU - Verwerft, Marc
AU - Hou, Marc
N1 - Score = 1
PY - 2007/3/11
Y1 - 2007/3/11
N2 - Atomic scale simulations are gaining interest in view of nuclear fuel modelling and can be considered as a complement to experiments as they permit to simulate a large variety of situation which are actually inaccessible by experimental means, e.g. when considering point defects behaviour under irradiation. Among the different techniques available, molecular dynamics and energy minimisation, both based on a description of interatomic interactions in terms of a simple effective potential (the interatomic potential), are very promising because of their capabilities regarding the system size, and the simulation length (in the case of MD). In this work we made a broad assessment of the validity of the various interatomic potentials proposed in the open literature for uranium dioxide as only very limited comparison and only partial assessment of them exists. This assessment will provide an overview of the limitations of the different potentials regarding their use for specific applications such as point defect formation and diffusion. The different quantities on which our assessment is based include static and dynamic properties: lattice properties and their evolution with temperature, melting point, and defect properties (formation and migration energies, migration path, relaxation volume, and binding energies of small clusters of defects).
AB - Atomic scale simulations are gaining interest in view of nuclear fuel modelling and can be considered as a complement to experiments as they permit to simulate a large variety of situation which are actually inaccessible by experimental means, e.g. when considering point defects behaviour under irradiation. Among the different techniques available, molecular dynamics and energy minimisation, both based on a description of interatomic interactions in terms of a simple effective potential (the interatomic potential), are very promising because of their capabilities regarding the system size, and the simulation length (in the case of MD). In this work we made a broad assessment of the validity of the various interatomic potentials proposed in the open literature for uranium dioxide as only very limited comparison and only partial assessment of them exists. This assessment will provide an overview of the limitations of the different potentials regarding their use for specific applications such as point defect formation and diffusion. The different quantities on which our assessment is based include static and dynamic properties: lattice properties and their evolution with temperature, melting point, and defect properties (formation and migration energies, migration path, relaxation volume, and binding energies of small clusters of defects).
KW - uranium dioxide
KW - UO2
KW - interatomic potential
KW - MD
KW - molecular dynamics
KW - simulation
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_77961
UR - http://knowledgecentre.sckcen.be/so2/bibref/4138
M3 - In-proceedings paper
VL - 2
T3 - Halden Project Report HPR
SP - 80
EP - 103
BT - Enlarged Halden Programme Group Meeting - Proceedings of the Fuels & Materials Sessions
CY - Halden, Norway
T2 - Enlarged Halden Programme Group Meeting 2007
Y2 - 11 March 2007 through 16 March 2007
ER -