Fig. 6
From: Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Equilibrium structures at high temperature. High-temperature Split-Kite grain boundary phases of three representative grain boundaries independently predicted by molecular dynamic simulations. Grain boundary phase transitions occur in the simulations, because open surfaces and grain boundary diffusion at 900 K enable variation of the atomic density in the GB core. The structures match the predictions of the evolutionary search at 0 K
