Embedded atom method study of the interaction between point defects in iron aluminides: Triple defects

In the present work (part 2 of 2), a follow-up of the investigation of the interaction between point defects (both vacancies and antisite atoms) in Fe-Al compounds with A2 (Fe) and B2 (FeAl) structures is performed using Embedded Atom Method (EAM) molecular statics atomistic simulations. This method is particularly useful in obtaining the self-energies of crystal defects characterized by strong local relaxation strains, which generate long-range elastic fields. The methodology developed in the first part of this paper is applied here to the case of triple defect clusters, which are essential to understand diffusion in iron aluminides, with emphasis to B2 alloys. Particular care was taken to assure that all simulations for a given compound refer to the same ensemble.