Abstract
Possible dislocation core structures in NiAl were studied using molecular statics calculations with an empirical many-body interatomic potential developed specifically for NiAl within the embedded-atom method. The cores were examined under stress, and the stress required to initiate motion was used to estimate the relative mobility of the dislocations. Dislocations with Burgers vectors of a⟨001⟩, a⟨110⟩ and a⟨111⟩ and of edge, screw and mixed characters were studied. The glide planes examined included the {110}, {112} and {100} planes. The results were compared with reported experimental observations and the simulation results were found to be in good agreement and/or consistent with most experimental observations to date. The results suggest that atomic simulations may offer a significant advantage over the continuum models in inderstanding the slip response of NiAl.
