Computer simulation of the interaction of carbon atoms with self-interstitial clusters in α-iron

Static and dynamic properties of clusters of self-interstitial atoms and their complexes with carbon (C) atoms in α-iron are studied by molecular dynamics method using a pairwise interatomic potential for iron-carbon interaction and a many-body potential for iron. The effect of C atoms on the configuration, stability and migration of {1}/{2}<1 1 1>, {1}/{2}<1 1 0> and <1 0 0> interstitial clusters is investigated. In the framework of the simple model of interstitial solute used here, C atoms enhance the relative stability of <1 0 0> over {1}/{2}<1 1 1> clusters, but not enough to explain their common occurrence under irradiation. Clusters of seven interstitials or smaller are able to co-migrate with C atoms with a reduced mobility compared with pure iron. Bigger clusters have dislocation structure and are immobilised: C migrates along the core of their periphery as in the core of a straight edge dislocation. C dissociates from all clusters at high enough temperature.