The Σ = 5 (310)/[001] symmetrical tilt grain boundary was fabricated, and was characterized by means of high-resolution electron microscopy. The experimentally observed structure was found to be predicted by atomistic simulations which used angular-force interatomic potentials that had been developed from model generalized pseudopotential theory. This was not true of predictions which were based upon radial-force potentials, such as those obtained from the Finnis-Sinclair or embedded atom methods.

Atomic Structure of the Σ5 (310)/[001] Symmetric Tilt Grain Boundary in Molybdenum. G.H.Campbell, J.Belak, J.A.Moriarty: Acta Materialia, 1999, 47[15-16], 3977-85