Computer simulation of diffusion process at interfaces of nickel and titanium crystals

► The diffusion process occurring at the nickel and titanium surfaces is studied by MD simulations. ► The diffusion coefficient for Ni and Ti atoms is derived for temperature range 500-700 K. ► The value of the diffusion coefficient at room temperature is predicted. ► The diffusion of Ni55 cluster on the Ti surface in the presence of water environment is studied. ► Cluster's structural rearrangements due to the interaction with titanium surface are described.