Calculation of the Griffith Cohesive Energy of the Ni 3 AlB x Symmetrical Grain Boundary

A Monte Carlo simulation, with the energetics described by the embedded atom method, has been employed to study the physical behaviour of boron atoms during relaxation of the Ni3AlBinfinity grain boundary. It has also been used to calculate not only the peak concentrations of Ni and B and the valley concentration of Al at the grain boundary, but also the dependence of the grain boundary cohesion on the B bulk concentration. During relaxation of impure Ni3Al grain boundaries, we suggest that, as the segregating species, the B atoms either insert into interstices in the grain boundary or substitute Ni atoms. Meanwhile, as the inducing species, they induce Ni atoms to substitute for Al atoms. Calculations show that in the equilibrium, when the B bulk concentration x increases from 0.1 to 0.9, the peak concentration of B increases, the peak concentration of Ni maximizes while the valley concentration of Al minimizes at x = 0.5. The calculations also show the best cohesion of the grain boundary at x = 0.5.