Fig. 2: Energetically stable Σ9 {221} GB structures predicted by theoretical calculations. | Nature Communications

Fig. 2: Energetically stable Σ9 {221} GB structures predicted by theoretical calculations.

From: Incommensurate grain-boundary atomic structure

Fig. 2

a, b The most stable GB structures derived from DFT calculations based on the γ-surface method and from MD calculations based on the simulated annealing method, respectively. c, d The experimental ADF STEM images of the GB structure units superimposed with the predicted structures shown in a and b, respectively. e Calculated GB energies versus simulation cell sizes along the [110] viewing direction using simulated annealing. The most stable GB energies in each simulation cell size are connected by the dashed line.

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