A study of diffusion, atom migration and segregation in Cu and Ag alloy bulk- and nanocrystals

Using the Sutton-Chen potential, Molecular Dynamics simulations were done of Ag and Cu bulk and nanocrystals and the vacancy formation energy, migration energy, and diffusion activation energy were calculated. Values for Cu compared very well with literature, and Ag less so. The migration energy along a diffusion path was studied for different low index surface orientations. Using the mixed form of the potential for bimetallic interactions with a slight adjustment, the interactions between Ag and Cu were also simulated. Migration energy depth profiles along with segregation energies at different depths were studied. Surface segregation of Ag in Cu was successfully simulated and the calculated segregation values of a Ag atom in Cu compared well to literature values.