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Damage characterization of (U,Pu)O$_2$ under irradiation by molecular dynamics simulations

Abstract : Molecular dynamics simulations using two empirical potentials Cooper and MOX-07 are carried out to assess the mechanical properties of U$_x$Pu${1-x}$O$_2$ solid solution as a function of irradiation dose.The structural damage evolution with dose is modelled with the accumulation of Frenkel pairs method.The structural change follows classical steps with increasing dose first accumulation of point defects that cluster and form dislocation loops which transform in turn to dislocation lines. Elastic properties such as the bulk modulus and the anisotropic factor via the Zener's ratio are evaluated for each steps.Overall, bulk moduli decrease with increasing dose while anisotropic factor behaviour depends on the potential used.It is also found that point defects play a major role in these evolution.Traction-separation curves used in cohesive zone models are also calculated for different irradiation doses.From these curves we extract the tensile strengths and the energy release rates as well as the fracture toughness.Fracture toughness is found to increase steadily with dose whereas tensile strengths displays v-shape curves which decreases for low doses and raises for high doses.For all these mechanical properties, point defects seem to play a major role while the impact of the dislocations is rather minor.
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H. Balboa, L. van Brutzel, A. Chartier, Yann Le Bouar. Damage characterization of (U,Pu)O$_2$ under irradiation by molecular dynamics simulations. Journal of Nuclear Materials, Elsevier, 2018, 512, pp.440-449. ⟨10.1016/j.jnucmat.2018.07.056⟩. ⟨cea-02339616⟩

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