Extensive analyses were made of the correlation factors for interstitial-mediated self-diffusion via various possible mechanisms and hopping networks in the diamond lattice using the kinetic lattice Monte Carlo approach. The correlation factor for the kick-out mechanism in the tetrahedral hopping network was calculated to be 0.73, in agreement with previous results; and the value for the hexagonal hopping network was 0.47 for the dominant mechanism. For the mechanism where a split interstitial was stable ("stable-split" mechanism), the correlation factor for the tetrahedral network stays the same while that for the hexagonal network increased to 0.62. Simulations were then made of the diffusion process of silicon, involving multiple mechanisms. The choice of mechanisms was justified by ab initio calculations. It was concluded that, unlike vacancy diffusion, interstitial self-diffusion had a temperature-dependent correlation factor. This conclusion holds in general for diffusion processes involving multiple mechanisms with different activation energies.

Correlation Factors for Interstitial-Mediated Self-Diffusion in the Diamond Lattice: Kinetic Lattice Monte Carlo Approach. Chen, R., Dunham, S.T.: Physical Review B, 2011, 83[13], 134124