The core structure of dissociated dislocations in NiAl Original Research Article

With the Peierls model generalised to 2D, the core structure of dislocations with Burgers vector a[111] in NiAl is determined. The results are compared with atomic computer simulations from the literature using an empirical EAM interatomic potential. When in the generalised Peierls model the elastic constants and the γ-surface resulting from this potential are used, the results show close agreement. This shows that the generalised Peierls model offers an attractive alternative to the large computational effort required by atomic simulations. When the γ-surface is available from ab initio electron density functional theory, the generalised Peierls model will even give more realistic results than simulations which must rely on empirical potentials.