Direct calculations were made of the diffusion constant for interstitial diffusion in an atomistic amorphous model when the interatomic potential between diffusing impurity and matrix atoms was known. A new calculation method was suggested which was based upon the Einstein equation. The simulation revealed that, at low temperatures, the diffusion constant for the Lennard-Jones model was three orders of magnitude lower when compared to the crystalline body-centered cubic model. Moreover, the number of interstitial site in the Lennard-Jones model varied for differing impurities and was much lower than in the body-centered cubic model. In comparison with the face-centered cubic model, the diffusion constants for both models were close to each other.

Computer Simulation of Interstitial Diffusion in Disordered Systems. P.K.Hung, T.V.Mung, L.T.Vinh: Physics Letters A, 2009, 373[23-24], 2077-81