Figure 3
(a) The differencial displacement map of the relaxed atomic coordinates through energy minimization for a screw dislocation in UO2. The x direction is [001], the y direction is \([\bar{1}10]\), and the screw dislocation line direction (parallel to z) is [110]. Selected vacancy sites near the dislocation core, analyzed in the text, are labeled. (b) A typical dislocation jog pair as observed in the MD simulations of a U vacancy on the screw dislocation (in the middle of the figure). The structure was determined by the DXA algorithm22 as implemented in Ovito and the view is skewed slightly to emphasize the jog structure. The dislocation lines are indicated with thick blue lines. The grey atoms are U atoms not in fcc, bcc, or hcp coordination environments. The fcc lattice U atoms are hidden for clarity. Inset: an enlarged view of the bottom jog of the jog pair.
