Relaxed atomic grain-boundary structures in B2 aluminides were investigated by using molecular statics and embedded atom potentials. These alloys represented a series of materials, with increasing antiphase boundary energy, in the order: FeAl - NiAl - CoAl. The misorientations which were chosen for detailed study corresponded to the S5 (310) and S5 (210) symmetrical tilt grain boundaries. The structures which were obtained for the 3 alloys were very similar. Defect energies were calculated for boundaries in both stoichiometric and off-stoichiometric bulk samples. The surface energies for the B2 aluminides were also calculated so that trends in the cohesive energy of the boundaries could be studied.

Effect of Ordering Energy and Stoichiometry in S = 5 Boundaries in B2 Compounds. B.Mutasa, D.Farkas: Metallurgical and Materials Transactions A, 1998, 29[11], 2655-68