Dislocation cores in the B2-phase alloy were simulated by using the embedded atom method. The site occupancies, elastic constants and average relaxed antiphase boundary energies compare favorably with experimental data. Simulations were made of ½<111> and <100> dislocations, for various orientations of the dislocation line. The results were compared with the dislocation core structures that were typical of other B2 compounds. It was found that, although the values for the antiphase boundaries which characterized this alloy were relatively low, the <100> dislocations were found not to split spontaneously into two ½<111> partials. The structures which were predicted for these dislocations were essentially the same as those found in other B2 binary compounds. The main difference was that the core structures in the ternary compound tended to lose the well-defined preference for certain crystallographic planes that was typical of binary B2 compounds.

D.Farkas, C.Jones: Computational Materials Science, 1996, 6[4], 295-302