We calculated the atomic structure of the (310)[001] symmetric tilt grain boundary (GB) in B2 ordered Fe-Al, using empirical and ab initio potentials. Including a proper treatment of the influence of small departures from bulk B2 stoichiometry on chemical potentials through a thermodynamic point-defect model, we obtain low energy GB variants geometrically close to the usual ones deduced from the coincidence site lattice (CSL) theory. In Al-rich alloys, both methods predict GB Al segregation whereas in Fe-rich alloys, the empirical (resp. ab initio) approach leads to Fe (resp. Fe or no) segregation. With both methods, strong GB chemical effects triggered by the bulk composition appear, showing that in B2 Fe-Al, GB properties may be strongly influenced by small bulk composition changes.

Atomic-scale grain boundary (GB) migration has been directly observed by high-resolution transmission electron microscopy (HREM). Atomic-scale motion of high-angle tilt GBs as well as twist and general GBs at gold island grains with a number of planar facets has been studied at ambient and elevated temperatures. GB migration mechanisms depend on GB structure and geometry. Strong indications for cooperative effects has been found. In this case, as has been proposed before, atoms may undergo small shifts in their lattice positions to be incorporated into the growing grain in a collective mode. At high temperature and in the absence of a strong driving force such small lattice regions are observed to fluctuate back and forth between the two grains. Faceted GBs typically move in spurts. This appears to be inherent to GB migration, whenever the motion is controlled by different structural entities. For some GB geometries the motion was found to proceed by the lateral propagation of atomic-scale steps.