Embedded-atom-type potentials and static relaxation method were used to simulate the interaction between the grain boundary and dislocations in Ni3Al alloys. The focus was placed on the energy of the interaction, the distortion of grain boundary structural units and the dislocation core structure near the grain boundary. The effects of various factors, such as the grain boundary chemistry, the boron segregation and the applied stress, on the interaction were studied and discussed. It was found that, when analysed from the both an energy and a structural viewpoint, slip transfer will facilitated by boron segregation, which was helpful for the understanding of the mechanisms responsible for boron-enhanced ductility.

Energy and Structural Simulations of the Interaction between the Grain Boundary and Dislocations in Ni3Al Alloys. Chen, D., Lu, M., Lin, D., Chen, T.L.: Materials Science and Engineering A, 1993, 167[1-2], 165-70