BFS simulation and experimental analysis of the effect of Ti additions on the structure of NiAl

The Bozzolo-Ferrante-Smith (BFS) method for alloy energetics is applied to the study of ternary additions to NiAl. A description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where: the energy of formation, lattice parameter and bulk modulus are calculated for a large number of possible atomic distributions of Nil Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large-scale numerical simulations using the Monte Carlo-Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three Ni-Al-Ti alleys confirms the theoretical predictions.