The diffusion of a vacancy near to the diamond (001) surface at various temperatures was investigated by molecular dynamics simulation. The vacancy in the second layer begins to diffuse towards the surface at about 1000K, and it could migrate to the surface in the range of 1400 to 2000K. In the 1400 to 1800K range, two migration stages, which correspond to two maxima in the mean square displacement curves, were observed in the vacancy diffusion process. In addition, the vacancy diffusion path was obtained without any constraints imposed on the atoms, and the calculated diffusion barrier of the vacancy near diamond (001) surface was about 0.42eV.

The Diffusion of Vacancies near a Diamond (001) Surface. Hu, X.J., Dai, Y.B., Li, R.B., Shen, H.S., He, X.C.: Solid State Communications, 2002, 122[1-2], 45-8