Effect of ordering energy and stoichiometry in Σ = 5 boundaries in B2 compounds

Abstract

The relaxed atomistic grain boundary structures in B2 aluminides were investigated using molecular statics and embedded atom potentials in order to explore general trends for a series of B2 compounds. We studied free surface energies and grain boundary structures in three compounds: FeAl, NiAl and CoAl. These alloys represent a series of materials with increasing antiphase boundary energies. The misorientations chosen for detailed study correspond to the Σ5(310) and Σ5(210) symmetrical tilt grain boundaries. The effects of both boundary stoichiometry and bulk simulation block stoichiometry on grain boundary energetics were investigated in detail. The structures obtained for the three alloys are very similar. Defect energies were calculated for boundaries contained in both stoichiometric and off-stoichiometric bulks. The surface energies for these B2 aluminides were also calculated so that trends concerning the cohesive energy of the boundaries could be studied. The implications of the increasing ordering energy, stoichiometry, and multiplicity of possible structures for grain boundary brittleness are discussed.