Atomistic aspects of the deformation of NiAl

Properties of dislocations in B2-NiAl have been studied atomistically using an embedded atom potential. The response of dislocation cores to applied h omogeneous shear stresses is investigated and the Peierls stresses of strai ght dislocations are determined. The results are in many details in excelle nt agreement with experimental observations. Specifically, the behaviour of the [1 1 1] dislocations, their slip planes, cross-slip behaviour and the limiting role of the screw dislocation can be explained. Similarly, the app earance of the {2 1 0} plane as a secondary slip plane for the [1 0 0] disl ocations can be rationalised. Furthermore, the interaction of the dislocati ons with structural point defects is studied. Comparison with the flow stre ss of off-stoichiometric NiAl from the literature shows that the individual point defects cannot be made responsible for the strong increase of the fl ow stress, suggesting that more complex defect structures may play an impor tant role. (C) 1999 Elsevier Science Ltd. All rights reserved.