Solute segregation of Co in Al grain boundary structures with varying crystallographic character

Solute segregation in materials with grain boundaries (GBs) is an area of interest in materials engineering in part due to its potential to stabilize the distribution of size and character of GBs. We lack a robust computational description of solute segregation in GBs. Recent studies of solute segregation in GBs have explored small subsections of the 5D space (Huber et al. npj Comp. Mat. 4, 64, 2018; Mahmood et al. Sci Rep. 12, 6673, 2022) or focused on polycrystalline structures (Wagih et al. Nat Comm. 11, 6376, 2020). We propose to explore trends across the entire 5D space using the dataset detailed in (Homer et al. Acta Mat. 234, 118006, 2022). We also plan to create a model of solute segregation that can predict segregation energy based on the local atomic environment of the atoms in the solute-free GB.