Embedded atom method study of the interactions between point defects in iron aluminides: Double defects

In this work (part 1 of 2), we used the embedded atom method (EAM) to perform atomistic simulations in the molecular statics framework, aiming to investigate the interactions between point defects (both vacancies and antisite atoms) in Fe–Al alloys. This method is particularly useful in obtaining the self-energies of crystal defects characterized by strong core relaxation strains, which generate long-range elastic fields. The following cases are considered: divacancies, vacancy–antisite and antisite–antisite atom pairs in Fe (A2), FeAl (B2) and Fe3Al (D03) compounds. In each case the most stable configuration has been found and the dependence of the interactions of these pairs of defects on their separation distance has been investigated. Particular care was taken to ensure that all simulations for a given compound are performed in the canonical ensemble.