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. Author manuscript; available in PMC: 2020 Sep 18.
Published in final edited form as: Nature. 2020 Mar 18;579(7799):375–378. doi: 10.1038/s41586-020-2082-6

Fig. 2. Evolutionary GB structure search and clustering analysis predicts pearl and domino GB phases of the Σ19b (178) [11-1] GBs.

Fig. 2

a, Grain boundary energy of the generated structures plotted versus the number of inserted atoms calculated as a fraction of the (178) bulk plane. The solid line connects the lowest energy structures with different numbers of atoms. b, Excess volume of the generated structures plotted versus excess grain boundary stress τ11. c, Excess GB stress τ22 of the generated structures plotted versus excess grain boundary stress τ11. The two clusters in the space of GB properties [V]n, τ11 and τ22 were automatically identified using the K-means clustering algorithm. The two clusters colored in blue and red correspond to pearl and domino phases, respectively. The lowest energy structures of domino and pearl are given as insets in b. d, GB energy versus the number of atoms, same as in a with points assigned to pearl or domino. The arrows indicate the ground state structures of pearl and domino, respectively. The lowest energy configurations have the same number of atoms.