| Abstract Scope |
We apply atomistic computer simulations to study the structure, atomic diffusion, and response to shear deformation of Al-Si interphase boundaries. Interfaces with different crystallographic orientations have been created by simulating vapor deposition of Al or Al-Si alloys on Si substrates. The interface structure depends on the Si surface reconstruction prior to deposition. The deposited Al layer can be single-crystalline or polycrystalline and may contain threading dislocations. The polycrystalline films deposited on Si enable us to calculate the diffusion coefficients of Si and Al in Al-Si interfaces, Al grain boundaries (GBs), Al triple junctions, GB/interface contact lines, and dislocation lines. Si is found to diffuse faster than Al in most cases. Diffusion mechanisms in the interfaces, GBs, triple lines, and dislocations have been identified. Interface sliding in response to applied shear and its effect on the Al-Si interface diffusion have been investigated. |