Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O-2 studied via simulated XRD patterns

L Van Brutzel and P Fossati and A Chartier, JOURNAL OF NUCLEAR MATERIALS, 567, 153834 (2022).

DOI: 10.1016/j.jnucmat.2022.153834

Molecular dynamics simulations of microstructural evolution under irradiation of (U,Pu)O-2 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 for each of these well characterized damage microstructure snapshots is discussed. Attempt to correlate the features of the X-Ray diffraction peaks with the microstructural evolution with irradiation dose is also provided. Special attention is dedicated to the swelling effect. (C) 2022 Elsevier B.V. All rights reserved.

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