AN EMPIRICAL MANY-BODY POTENTIAL FOR B2 FEAL

Studies of grain boundaries may be helpful in understanding the brittl eness of the B2 ordered alloy FeAl. To this end, an interatonic potent ial is proposed, lying on a modified Embedded-Atom Method. This method , rather similar to that used for semiconductors, involves a 3-body no n central term in the energy, making it possible to describe the stron gly directional effects in FeAl. A great number of zero temperature bu lk and defect properties are correctly reproduced for Fe and Al as wel l as for the alloy, indicating that the potential is probably a good t ool for molecular statics simulations. As a first application, the str ucture of the Sigma 5 [100] 37 degrees tilt grain boundary is determin ed.