Abstract: The embedded atom type potentials and static relaxation method combined with steepest gra- dient computational technique have been used to simulate the grain boundary cohesive ener- gies,the distribution of electron density and stress field in the grain boundary,region,and oth- er related problems of[100],[110]and[111]symmetric tilt grain boundaries in Ni_3Al with different grain boundary geometrical index and composition.Their relations with the segrega- tion or boron,behaviors or the grain boundary,and especially the stoichiometrical effect of B induced ductility have also been studied and discussed.

Key words: Ni_3Al, intermetallic compound, grain boundaty structure, computer simulation