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

Geoffrey H. Campbell; Stephen M. Foiles; Peter Gumbsch; Manfred Rühle; Wayne E. King

doi:10.1103/PhysRevLett.70.449

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

Geoffrey H. Campbell, Stephen M. Foiles, Peter Gumbsch, Manfred Rühle, and Wayne E. King

Phys. Rev. Lett. 70, 449 – Published 25 January 1993

Abstract

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.

Received 21 August 1992

DOI:https://doi.org/10.1103/PhysRevLett.70.449

Authors & Affiliations

Geoffrey H. Campbell, Stephen M. Foiles, Peter Gumbsch, Manfred Rühle, and Wayne E. King

Lawrence Livermore National Laboratory, Livermore, California 94550
Sandia National Laboratories, Livermore, California 94551
Max-Planck-Institut für Metallforschung, Institut für Werkstoffwissenschaft, Seestrasse 92, 7000 Stuttgart 1, Germany