Abstract
We report the results of molecular dynamics simulations of self-interstitial cluster diffusion in pure \ensuremath{\alpha}-Fe and in a dilute Fe--1.0 at. % Cu alloy for a number of cluster sizes, $nl~20.$ We find that the effect of this oversized substitutional solute is to enhance the three-dimensional character of small-cluster diffusion and to impact the general cluster diffusion properties. We explain this through a mechanism directly based on the interactions between the atomic displacement field of the Cu atoms and the self-interstitial clusters. Based on these results, we derive simple power laws for the extrapolation of migration energies and diffusion prefactors to larger sizes, required for longer-range microstructural evolution models. These laws represent an improvement over current parametrizations used in previous calculations.
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