Fig. 8: Construction of a starting supercell containing a single Σ5(021) GB. | Nature Communications

Fig. 8: Construction of a starting supercell containing a single Σ5(021) GB.

From: Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Fig. 8

We see a cut of the supercell along the axis perpendicular to the the (021) boundary plane (pink line). The constrained layers are indicated by the magenta (and yellow) Si atoms, while blue atoms constitute the interface region and their atomic positions are optimized during the MHM simulations. Atoms A and B are highlighted in yellow as they are mentioned in the text.

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