A molecular dynamics study was made of diffusion phenomena in the intermetallic phase by using a nearly free-electron tight-binding bond interatomic interaction approach. Analysis of the dynamic structures that arose from calculations of the mean-square displacements and spectral densities of velocity showed that rapid growth of this phase was due mainly to the high rate of self-diffusion in, and near to, the grain-boundaries; regardless of the presence of vacancies. Therefore, the usual vacancy-based diffusion process was not essential to this phase.

Molecular Dynamics Simulations of Self-Diffusion Phenomena in Ni2Y Intermetallic Phase. K.Hachiya, Y.Ito: Journal of Alloys and Compounds, 1998, 279[3], 171-8