Structural and mechanical properties of Fe–Al compounds: An atomistic study by EAM simulation

• The Mobius lattice inversion embedded-atom method for Fe–Al systems is developed.
• The transferrable of the potential is firstly verified in complex FeAl3, Fe2Al5 and FeAl2 structures.
• The mechanical properties of un-cubic Fe–Al compounds are assessed.

The structural properties, formation enthalpies, and mechanical properties of Fe–Al compounds (FeAl, Fe2Al, Fe3Al, FeAl2, FeAl3 and Fe2Al5) are studied by using embedded-atom method (EAM) which is acquired by Mobius lattice inversion. The potential is transferrable and therefore does well for studying different Fe–Al compounds. The calculated lattice parameters and cohesive energies of Fe–Al compounds agree with the experimental and some EAM results. According to elastic constants restrictions, all the six Fe–Al compounds are mechanically stable. The calculated bulk moduli of the compounds increase with the increasing Fe concentration. Furthermore, results showed that FeAl, Fe3Al, FeAl3, FeAl2, Fe2Al5 have lower ratios of shear modulus to bulk modulus and Fe2Al has higher ratio.