I Started to study the penetration of carbon atoms into iron oxide. but I encountered a problem
My simulation box contains an iron oxide cylinder shell surrounded by carbon atoms. After a few steps, the near-surface atoms penetrate into the oxide layer and end up creating a gap between the rest of the carbon particles (farther away) and the shell. Therefore, those particles do not participate in the diffusion.
Is there a way for carbon atoms that are far from the shell to approach and participate in the diffusion?