Fig. 1: Equilibrium density profile across a GB in α-Fe.
From: Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
The results of atomistic simulations are shown and fitted to the analytical solution shown in Eq. (8) (solid line). Three different smearing radii a β = a, b β = 1.4a (atomistic cut-off radius), and c β = 2a, with the interatomic distance a ~ 2.5 Å, were examined to compare the results. Further discussion on the coarse-graining idea is provided in the “Methods” section.
