The embedded atom method(EAM) is applied to calculate concentration distributions of Zr, Ni and Al at a Ni3Al-3 at. pct Zr grain boundary, and the Zr-induced distortion energies at the grain boundary, the bulk and the free surface. The calculated concentration distributions show that Zr segregation is present with Al-depletion and Ni-enrichment at the grain boundary. The reason might be that at the same zone, the Zr-induced distortion energy in the site of Al is always negative and lower than that of Ni, and that the Zr-induced distortion energy in the Al site at the grain boundary is the lowest among those at all zones.
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