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

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.

Domains: Materials Science [cond-mat.mtrl-sci]

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⟩