Diffusion of the vacancy near to the (001) surface at various temperatures was investigated by means of molecular dynamics. The vacancy in the second layer began to diffuse towards the surface at about 1000K, and could migrate to the surface at 1400 to 2000K. At 1400 to 1800K, two migration stages, which corresponded to 2 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 being imposed on the atoms, and the calculated diffusion barrier of the vacancy near to the (001) surface was about 0.42eV.

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