Analysis of Ni_75-3x/4Al_25-x/4Cr_x 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 Ni_75-3x/4Al_25-x/4Cr_x structure, i.e. impure Ni₃Al together with a grain boundary structure at the equilibrium. At the grain boundary, the model shows that Ll₂-Ni₃Al transforms into fcc-Ni when x increases from 0 to 0.40; then fcc-Ni transforms into Ll₂-Ni₃Cr when x increases from 0.40 to 2.40.