Monte Carlo simulation of concentration distribution at Ni3Al-5 at.% Mg grain boundary

This work has applied the embedded atom method (EAM) to calculate concentra tion 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 segr egation is present with Al-depletion and Ni-enrichment at the grain boundar y. The cause might be not only that at the same zone, the Mg-induced distor tion 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.