The atomic structure of the (310)[001] symmetrical tilt grain boundary in the B2 ordered stoichiometric alloy at 0K was studied by means of numerical simulations that involved a semi-empirical potential. An approach which was based upon the relaxation of geometrical models was insufficient (because the variants could not be discriminated), and intergranular composition changes could not be properly accounted for in a simple independent-defect framework. Interactions between defects were essential in order to classify the structures unambiguously according to their stability. A pseudo-symmetrical variant was found to be the most stable one at 0K. It was very close to the pseudo-symmetric model of coincidence-site lattice theory, and its central plane was made up of Fe atoms only. This indicated a possible tendency to Fe segregation in this alloy.

Atomic-Scale Simulation of the (310) [001] Symmetrical Tilt Grain Boundary in B2 Stoichiometric FeAl Ordered Alloy. R.Besson, M.Biscondi, J.Morillo: Materials Science Forum, 1999, 294-296, 211-4