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Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O2 studied via simulated XRD patterns

Alain Chartier 1 Paul Fossati 1 Laurent van Brutzel 1 
1 LM2T - Laboratoire de Modélisation, Thermodynamique et Thermochimie
SCCME - Service de la Corrosion et du Comportement des Matériaux dans leur Environnement : DEN/DPC/SCCME
Abstract : Molecular dynamics simulations of microstructural evolution under irradiation of (U,Pu)O2 solid solutions have been carried out with the Frenkel pair accumulation method with two empirical potentials. Simulated X-Ray diffraction patterns have been systematically generated along the irradiation pathway from the computed atomistic configurations. Description of the X-Ray diffraction patterns with increasing irradiation dose is discussed. Attempt to correlate the features of the X-Ray diffraction peaks with the microstructural evolution is also provided. Special attention is dedicated to the swelling effect.
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https://hal-cea.archives-ouvertes.fr/cea-03714011
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Submitted on : Tuesday, July 5, 2022 - 10:54:44 AM
Last modification on : Wednesday, August 3, 2022 - 3:57:59 AM

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Alain Chartier, Paul Fossati, Laurent van Brutzel. Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O2 studied via simulated XRD patterns. Journal of Nuclear Materials, Elsevier, 2022, 567, pp.153834. ⟨10.1016/j.jnucmat.2022.153834⟩. ⟨cea-03714011⟩

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