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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 withdifferent 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 Binduced ductility have also been studied and discussed.
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 withdifferent grain boundary geometrical index and composition. their relations with the segregation or boron, behaviors or the grain boundary, and especially the stoichiometrical effect of Binduced ductility have also been studied and discussed.