Site preference behaviors of transition metal (TM) Cr and Ni in Fe3Al alloy and alloying effect are studied by using first-principles. Computational results show that the addition of TM is beneficial to the improvement of the stability of Fe3Al alloy; Cr atoms prefer to stay at FeI sites, while Ni atoms occupy FeII sites. Our investigations reveal that Fe2NiAl has lower bulk modulus B, shear modulus G and B/G than other (Fe3-yXy)Al (X=Cr, Ni; y=0,1,2) alloys, which turns out to be a brittle alloy. The analyses of density of states and electronic charge density indicate that additional TM improves the interaction between TM and neighboring host atoms of Fe3Al but weakens the interaction between Al and Fe.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.