An Empirical Many-Body Potential for B2 FeAl

Abstract
Studies of grain boundaries may be helpful in understanding the brittleness of the B2 ordered alloy FeAl. To this end, an interatomic potential is proposed, lying on a modified Embedded-Atom Method. This method, rather similar to that used for semiconductors, involves a 3-body non central term in the energy, making it possible to describe the strongly directional effects in FeAl. A great number of zero temperature bulk and defect properties are correctly reproduced for Fe and Al as well as for the alloy, indicating that the potential is probably a good tool for molecular statics simulations. As a first application, the structure of the ∑5 [100] 37° tilt grain boundary is determined.