A theoretical calculation was made of the diffusivity of O in crystalline material. This was based upon constrained-path energy minimization and jump-rate theory by using an empirical interatomic potential which had been newly developed for modelling interactions between Si and O atoms. The calculations predicted that an O atom jumped, on (110) planes, from one bond-center site to another. The saddle-point configuration was farther away from the starting configuration than was the midpoint of the path. The O diffusivity was predicted to be given by:

D(cm2/s) = 0.025 exp[-2.43(eV)/kT]

and was in excellent agreement with experiment.

Z.Jiang, R.A.Brown: Physical Review Letters, 1995, 74[11], 2046-9