An attempt was made to simulate the fast diffusion of Cu by using first-principles calculations. It was shown that, even near to room temperature, the amplitude of Cu vibrations was very large. This was a consequence of the fact that the local mode of Cu had very low frequencies. Above 1000K, the simulations clearly demonstrated migration between adjacent cells. The diffusion path was from an interstitial T site, to the next T site, via an H site. An Arrhenius plot of the calculated diffusion constants agreed with experimental data on the intrinsic diffusion of Cu.

Molecular Dynamics Study of Fast Diffusion of Cu in Silicon. Shirai, K., Michikita, T., Katayama-Yoshida, H.: Japanese Journal of Applied Physics - 1, 2005, 44[11], 7760-4