Monte Carlo simulation of grain boundary segregation and decohesion in NiAl Original Research Article

Grand canonical Monte Carlo simulations are performed to study grain boundary segregation in the ordered intermetallic compound NiAl. The embedded atom method is applied to model atomic interactions in NiAl. The structure and chemical composition of Σ=5 (210) [001] and Σ=5 (310) [001] symmetrical tilt grain boundaries are studied as functions of the bulk composition at 1200 K. The grain boundaries tend to be enriched in Ni. Deviations of the bulk composition from the stoichiometry towards Ni-rich compositions increase local disorder and enhance Ni segregation at the grain boundaries. In one of the boundaries, the Ni segregation induces a structural transformation to a new metastable grain boundary structure. The effect of grain boundary disorder and segregation on grain boundary decohesion is evaluated by simulated tensile tests.