Molecular dynamics study of diffusional creep in nanocrystalline UO2

Abstract We present the results of molecular dynamics (MD) simulations to study high-temperature deformation of nanocrystalline UO 2 . In qualitative agreement with experimental observations, the oxygen sublattice undergoes a structural transition at a temperature of about 2200 K (i.e. well below the melting point of 3450 K of our model system), whereas the uranium sublattice remains unchanged all the way up to melting. At temperatures well above this structural transition, columnar nanocrystalline model microstructures with a uniform grain size and grain shape were subjected to constant-stress loading at levels low enough to avoid microcracking and dislocation nucleation from the grain boundaries (GBs). Our simulations reveal that in the absence of grain growth, the material deforms via GB diffusion creep (also known as Coble creep). Analysis of the underlying self-diffusion behavior in undeformed nanocrystalline UO 2 reveals that, on our MD timescale, the uranium ions diffuse only via the GBs, whereas the much faster moving oxygen ions diffuse through both the lattice and the GBs. As expected for the Coble-creep mechanism, the creep activation energy agrees well with that for GB diffusion of the slowest-moving species, i.e. the uranium ions.