Self-Diffusion in Misoriented Aluminum (111) Substrates After Jump-To-Contact

Self-diffusion between misoriented aluminum (111) substrates after jump-to-contact (JC) is studied using molecular dynamics simulations. Diffusive behaviors of three twist misorientation angles, 2.45°, 4.40° and 6.00°, are studied at temperatures ranging from 75% to 95% of the melting temperature of aluminum. The existence of the post-JC interface is found to enhance diffusive behavior of atoms near the interface. The 4.40° misorientation angle has the highest pre-exponential factor of diffusion and the lowest activation energy, when compared to the other angles. For all misorientations the activation energies in the direction perpendicular to the JC interface was found to be the lowest. Compared to other studies of atomic bulk material and dislocation systems, activation energies and pre-exponential factors of diffusion for post-JC interfaces were found to be lower. Planar diffusivity and atomic volume profiles were both used to quantify diffusive results with both producing similar trends across studied diffusion directions and misorientation angles, only differing in magnitude of values.