Fig. 3
From: Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Energy map of GB phases. Evolutionary search and clustering identify new ground states and multiple grain boundary phases. The search explores different atomic densities and finds low-energy grain boundary configurations (green circles) ignored by the conventional methodology. For each grain boundary (angle θ) atomic fractions and energies of different grain boundary phases at 0 K are indicated by blue triangles (Kite family), red diamonds (Split Kite family) and orange squares (Extended Kite family)
