Atomistic simulation study of Zr segregation at the Ni3Al grain boundary

The embedded atom method(EAM) is applied to calculate concentration distrib utions 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 su rface. The calculated concentration distributions show that Zr segregation is present with Al-depletion and Ni-enrichment at the grain boundary. The r eason might be that at the same zone, the Zr-induced distortion energy in t he 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 lowe st among those at all zones.