First principle study of the effect of Ti and Zr transition metals located in bulk D03Fe3Al and ∑5 (310)[001] grain boundary

► Effects of Ti and Zr transition metals in the bulk and at Σ5 grain boundary in D03-Fe3Al. ► In the bulk, FeII sites are preferential sites for vacancies while Ti and Zr prefer FeI sites. ► Both Ti and Zr occupy FeI site in the first plane away from the exact grain boundary interface. ► Zr is stable at grain boundary as an insertion with Fe first neighbors and substitution on Fe sites. ► Ti and Zr reduce the interface energy of Σ5 grain boundary by 14% and 22%, respectively.