Figure 2. Comparisons of (a) MD simulation observed GBC defect and (b) schematics of lattice locations of defects in the GBC defect and (c) corresponding sites for (013)[100]Σ = 5 symmetric tilt grain boundary.

The arrows mark the allowable sites for interstitial and vacancy formation as predicted by formation energy minima, which agree with GBC defect configurations. The GBC defect forms on the boundary plane represented by the blue shaded area. The MD simulation corresponds to Fig. 1s.