Abstract
Monte Carlo computer simulation based on the embedded atom method (EAM) has been employed to study the segregation of Mg to Ni 3Al grain boundary. The results show that the segregation is localized within a few atomic layers nearby the grain boundary plane and the solute concentration profile is approximately symmetrical with respect to the boundary plane. The results also show that nearly 94% Mg atoms substituted into Ni or Al sites at the grain boundaries and Mg atoms substituted more Al atoms than Ni atoms. The simulated results agree with the experimental measurements.
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