Grain boundary energies in body-centered cubic metals

Abstract Atomistic simulations using the embedded atom method were employed to compute the energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain boundaries that have tilt, twist, and mixed character and coincidence site lattices ranging from Σ3 to Σ323. The results show that grain boundary energies in Fe and Mo are influenced more by the grain boundary plane orientation than by the lattice misorientation or lattice coincidence. Furthermore, grain boundaries with (1 1 0) planes on both sides of the boundary have low energies, regardless of the misorientation angle or geometric character. Grain boundaries of the same type in Fe and Mo have strongly correlated energies that scale with the ratio of the cohesive energies of the two metals.