An extensive molecular dynamics study was made of self-interstitial atom clusters, containing up to 37 defects, over a wide range of temperatures in iron. A long simulation time and high statistics of defect jumps allowed a detailed treatment of the data to be performed. Diffusion exhibits a change in mechanism from three-dimensional to one-dimensional for clusters of 4–7 SIAs. Stable sessile configurations present in the diffusion process were described and their influence on the diffusion parameters was discussed. Diffusion coefficients, correlation factors estimated, and mechanisms observed, were compared with previously published results, and the influence of the interatomic potential was considered.

Atomistic Study of Multimechanism Diffusion by Self-Interstitial Defects in α-Fe. N.Anento, A.Serra, Y.N.Osetsky: Modelling and Simulation in Materials Science and Engineering, 2010, 18[2], 025008