First-principles investigation of migration barriers and point defect complexes in B2–NiAl

We perform a systematic first-principles investigation of atomic hop mechanisms in B2–NiAl and discover a low barrier collective hop that can mediate Al diffusion through the anti-structural bridge mechanism. We also find an alternative hop sequence for the migration of a triple defect than that proposed previously. To shed light on the dominant hop mechanisms that mediate diffusion in B2–NiAl, we study point defects and defect clusters in B2–NiAl at high temperature by combining a cluster expansion with Monte Carlo simulations. Going beyond the mean field approximation, we find that the inclusion of interactions among the various point defects is crucial to predict the concentration of defect complexes, such as the triple defects of B2–NiAl. Interactions among point defects also introduce an important degree of short-range order between Al antisite defects and Ni antisite defects. We find an increasing probability between pairs of Al antisite atoms and Ni vacancies as the alloy concentration of B2–NiAl becomes both Al rich and Ni rich, suggesting that the anti-structural bridge mechanism should play an important role in facilitating Al transport.