A scheme was described for deriving the macroscopic activation energy in terms of the energy barriers to constituent microscopic processes. This scheme was applied to the vacancy-mediated diffusion of impurities in a diamond lattice. Results were presented on numerical verifications performed using kinetic Monte Carlo simulations based upon energy barriers obtained using density functional theory within the local density approximation. Observations were made concerning the dependence of the macroscopic migration energy upon the energy barriers to constituent microscopic processes. As an illustration of how energy barriers to microscopic processes could be affected, first-principles calculations were made of the effect of biaxial strain upon these energy barriers.

"Migration Energy" for Impurity Diffusion in Crystalline Solids: a Closer Look. P.Ramanarayanan, B.Srinivasan, K.Cho, B.M.Clemens: Journal of Applied Physics, 2004, 96[12], 7095-107