Atomistic Simulation of Interaction between Grain Boundary and Dislocations in Ni_3Al

摘要

The embedded atom type potentials and static relaxation method combined with a steepest decentcomputational technique have been used to simulate the interaction between the grain boundary（GB） and dislocations in Ni3Al alloys.The focus has been placed on the energy feature of theinteraction,the distortion of GB structural units,and the dislocation core structure near the GB.Im-plication has also been made on the results for the understanding of the mechanism responsible forB-enhanced ductility.