The embedded atom method was used to calculate the concentration distribution of Mg, Ni and Al at a Ni3Al-5at%Mg grain boundary, as well as Mg-induced distortion energies at the grain boundary, in the bulk and at the free surface. The calculated concentration distributions showed that Mg segregation was present, with Al-depletion and Ni-enrichment at the grain boundary. It was suggested that this was not only because, for a given zone, the Mg-induced distortion energy at the Al site was always negative and lower than that of Ni, but also because the Mg-induced distortion energy at the Al site of the grain boundary was the lowest among those in all zones.

Monte Carlo Simulation of Concentration Distributions at a Ni-3Al-5at%Mg Grain Boundary. Zheng, L.P., Zhu, D.Z., Jiang, B.Y., Liu, X.H., Li, D.X.: Nuclear Instruments and Methods in Physics Research B, 2001, 173[4], 441-