Substitutional Al solute interaction with edge and screw dislocation in Ni: a comparison between atomistic computation and continuum elastic theory

Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane, we find that both edge and screw dislocations experiment a non-negligible binding energy. We show that for such length scale the description of the elasticity theory can be improved by taking into account the spreading of dislocation cores via the Peierls-Nabarro model.