Using an embedded-atom model for Ni-Al alloys, the 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 disorders 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 being paid to composition profiles and segregation.

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