Lattice distortion inducing local antiferromagnetic behaviors in FeAl alloys

In this work, we study the local magnetic moment as a function of order degree in solid-solution FeAl alloys. Using the combination ofab initiomethod and similar atomic environment model, we find that the decrease of magnetic moment, even antiferromagnetic behavior, of the Fe atoms derives from the distorted local atomic clusters centered at Fe atoms on the Fe-atom sublattice sites in B2 FeAl alloys. While the local magnetic moment of Fe atoms is up to 2.2 mu(B)on the Al and Fe solid-solution sublattice sites. The ordering results in the decrease of Curie temperature and magnetic moment of solid-solution FeAl alloys.