Figure 1
(a) The differential displacement map of the relaxed atomic coordinates through energy minimization for a screw dislocation in MgO. The x direction is \([\bar{1}\mathrm{10]}\), the y direction is [001] and the screw dislocation line direction is [110]. Selected vacancy sites near the dislocation core are labeled: 1, 2, 3 for VO(1), VO(2), VO(3); 1’, 2’, and 3’ for VMg(1), VMg(2), and VMg(3). (see text for details). The blue axes are for “configuration 1” and the red axes for “configuration 2” (see text). (b) A typical dislocation jog pair as observed in MD simulations of the MgO screw dislocation containing one O vacancy. The view is along the [001] direction. The horizontal direction is \([\bar{1}10]\) and the vertical direction is [110]. The dislocation line position is marked with dashed orange lines. The layer of atoms plotted is the plane where the maximum differential displacement occurs. The blue spheres are Mg atoms and the red spheres are O atoms.
