Analysis of Ni75-3x/4Al25-x/4Crx grain boundary structures with a double species model

Based on the Monte Carlo simulation conjoined with the embedded atom method (EAM) potentials, a double species model is employed to study the Ni75-3x/4Al25-x/4Crx (x < 3) structure, i.e. impure Ni3Al together with a grain boundary structure at the equilibrium. At the grain boundary, the model shows that Ll(2)-Ni3Al transforms into fcc-Ni when x increases from 0 to 0.40; then fcc-Ni transforms into Ll(2)-Ni3Cr when x increases from 0.40 to 2.40.