First-principles method based on the density-functional theory was used to study the diffusion of the single carbon interstitial in graphite. Possible diffusion processes in directions both parallel and perpendicular to the basal plane were analyzed. A different path for the interstitial to penetrate the graphitic layer was proposed. Along this path, the migration was carried out through atom exchange between the interstitial and the lattice atom, with a barrier lower than 0.5eV. Introducing shear into the graphite may reduce the interstitial migration energy.

Simulation of Interstitial Diffusion in Graphite. Ma, Y.: Physical Review B, 2007, 76[7], 075419