Abstract:The molecular static relaxation method has been used to simulate the energy features of theinteraction between the grain boundary(GB) and dislocations in Ni₃Al alloys. The effects of various factors, such as the GB chemistry , the dissociation type of superdislocation , the geometrical index of the GB, boron segregation and an applied stress on the energy feature of the interactionhave been studied. Their relations with the mechanical behavior of the GB and mechanism responsible for boron-enhanced ductility have also been discussed.

Key words: Ni₃Al Intermetallics grain boundary structure dislocation computer simulation