Boron strongly modified electronic and diffusion properties of graphite. The first ab initio study was made of boron interaction with point defects in graphite, which included structures, thermodynamics, and diffusion. A number of possible diffusion mechanisms of boron in graphite were suggested. It was concluded that boron diffuses in graphite by a kick-out mechanism. This mechanism explained the common activation energy, but large magnitude difference, for the rate of boron diffusion parallel and perpendicular to the basal plane.

First-Principles Simulations of Boron Diffusion in Graphite. Suarez-Martinez, I., El-Barbary, A.A., Savini, G., Heggie, M.I.: Physical Review Letters, 2007, 98[1], 015501