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Journal Articles Journal of Nuclear Materials Year : 2022

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

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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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Dates and versions

cea-03714011 , version 1 (05-07-2022)

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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, 2022, 567, pp.153834. ⟨10.1016/j.jnucmat.2022.153834⟩. ⟨cea-03714011⟩
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