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

Abstract

We present results of classical molecular dynamics simulations of the diffusion processes occurring at the nickel and titanium surfaces. The interaction between metal atoms is treated using Finnis–Sinclair potential. In particular, we study the diffusion process at the interface of pure nickel and titanium crystals and derive the diffusion coefficient for Ni and Ti atoms in the temperature range 500−700K. Assuming exponential dependence of the diffusion coefficient on temperature we predict its value at room temperature. We study also the diffusion of Ni55 cluster on the titanium surface in the presence of water environment. We analyze the dynamics of nickel atoms in the cluster, describe structural rearrangements occurring in the cluster due to the interaction with titanium surface and derive diffusion coefficient for Ni atoms.