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Atomic Scale Modelling of the Primary Damage State of Irradiated UO2 Matrix

Published online by Cambridge University Press:  26 February 2011

Laurent Van Brutzel  and
Jean-Paul Crocombette
Laurent Van Brutzel
Affiliation:
[email protected], CEA, DEN-DTCD-SECM, Site de Marcoule, Bagnol sur cèze, 30207, France
Jean-Paul Crocombette
Affiliation:
[email protected], CEA, DEN-DMN-SRMP, Site de Saclay, Gif sur Yvette, 91191, France
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Abstract

Large scale classical molecular dynamics simulations have been carried out to study the primary damage state due to a-decay self irradiation in UO2 matrix. Simulations of energetic displacement cascades up to the realistic energy of the recoil nucleus at 80 keV provide new informations on defect production, their spatial distribution and their clustering. The discrepancy with the classical linear theory NRT (Norton-Robinson-Torrens) law on the creation of the number of point defects is discussed. Study of cascade overlap sequence shows a saturation of the number of point defects created as the dose increases. Toward the end of the overlap sequence, large stable clusters of vacancies are observed. The values of athermal diffusion coefficients coming from the ballistic collisions and the additional point defects created during the cascades are estimated from these simulations to be, in all the cases, less than 10-26 m2/s. Finally, the influence of a grain boundary of type Sigma5 is analysed. It has been found that the energy of the cascades are dissipated along the interface and that most of the point defects are created at the grain boundary.

Keywords

simulationmicrostructuredefects
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 981: Symposium JJ – Structural and Refractory Materials for Fusion and Fission Technologies , 2006 , 0981-JJ01-01
Copyright
Copyright © Materials Research Society 2007

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