Modeling of the site preference in ternary B2-ordered Ni–Al–Fe alloys

The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni–Fe–Al alloys are determined via Monte Carlo–Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes.