Using an embedded-atom model for Ni–Al alloys, interfacial properties of the Ni/Ni3Al system were examined; concentrating upon properties of the antiphase boundaries. These interfaces between domains of the γ′ phase could undergo a pre-wetting transition as the region of the antiphase boundaries disordered and then transformed into a metastable γ-phase. In order to understand more about this transition, detailed thermodynamic, compositional, and structural analyses of this system were performed using semi grand-canonical Monte Carlo simulations, with particular attention to composition profiles and segregation.

The Pre-Wetting Transition at Antiphase Boundaries - an Atomistic Modeling Study of Ni3Al. C.A.Becker, Y.Mishin, W.J.Boettinger: Journal of Materials Science, 2008, 43[11], 3873-80

Table 3

DNiIrAl Interdiffusion Coefficients in Ni-Al-Ir Alloys at 1473K