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This work has applied the embedded atom method (EAM) to calculate concentration distribution of Mg. Ni and Al at a Ni3Al-5 at.% Mg grain boundary. and the Mg-induced distortion energies at the grain boundary, the bulk and the free surface. The calculated concentration distributions show that Mg segregation is present with Al-depletion and Ni-enrichment at the grain boundary. The cause might be not only that at the same zone, the Mg-induced distortion energy in the site of Al is always negative and lower than that of Ni. but also that the Mg-induced distortion energy in the Al site at the grain boundary is the lowest among those at all zones. (C) 2001 Elsevier Science B.V. All rights reserved.