Atomic structure of the (310) twin in niobium: Experimental determination and comparison with theoretical predictions

The atomic structure of the (310) twin in Nb was predicted using interatomic potentials derived from the embedded atom method (EAM), Finnis-Sinclair theory (FS), and the model generalized pseudopotential theory (MGPT). The EAM and FS predicted structures with crystal translations which break mirror symmetry. The MGPT predicted one stable structure which possessed mirror symmetry. This defect was experimentally determined to have mirror symmetry. These findings emphasize that the angular dependent interactions modeled by the MGPT are important for determining defect structures in bcc transition metals.