Influence of addition of Si in FeAl alloys: Theory

The magnetic behaviour of Fe-based magnetic systems has been studied theoretically and experimentally for many years [E.P. Wohlfath, K.H.J. Buschow, Handbook of Ferromagnetic Materials, vol. 4, North-Holland Elsevier Science Publishers, Amsterdam, New York, Oxford, Tokyo, 1988 (Chapter 1)]. Starting with Al dissolved in Fe, the first stable structure is the D03 cubic structure and it exists over the range 23-37 at% Al. In this range these alloys present interesting magnetic properties. The other stable compound existing over a wide range of composition is FeAl which is also cubic, with the B2 structure (CsCl), and it exists over the range 37-50 at% Al. On the other hand, the FeAlSi alloys show the D03 structure, but do not show the B2 structure. The effect of Si in these alloys is double; on the one hand, it contributes to the decrease of the lattice parameter which, as reported by Nogues et al. [Phys. Rev. B 74 (2006) 024407], has a major influence on the magnetism and, on the other hand, having one more p electron than the Al atom, it promotes the charge transfer from Si to Fe atoms, as reported by Legarra et al. [Hyperfine Interact. 169 (2006) 1217-1222]. In this work, we perform ab-initio electronic calculations by means of tight binding linear muffin-tin orbital (TBLMTO) and Vienna Ab-initio Simulation Package (VASP) in order to study the magnetic contribution of Si/Al substitution in the FeAl alloys