Experimental verification of the theoretical prediction of the phase structure of a Ni–Al–Ti–Cr–Cu alloy Original Research Article

The Bozzolo–Ferrante–Smith (BFS) method for alloys was applied to the study of NiAl-based materials to assess the effect of alloying additions on structure. Ternary, quaternary and even pentalloys based on NiAl with additions of Ti, Cr and Cu were studied and experimental verification of the theoretical predictions including the phase structure of a Ni–Al–Ti–Cr–Cu alloy is presented. Two approaches were used, Monte Carlo simulations to determine low energy structures, and analytical calculations of the energy of high symmetry configurations which give physical insight into preferred structures. The energetics for site occupancy in ternary and quaternary systems were calculated leading to an indirect determination of solubility limits at 0 K. Precipitate formation with information concerning structure and lattice parameter were also ‘observed’ computationally and the general characteristics of a Ni–Al–Ti–Cr–Cu alloy were correctly predicted. The results indicate that the BFS method for alloys can be a useful tool for alloy design and can be used to complement experimental alloy design programs.