Molecular dynamics study of surface effects on atomic migration near aluminum grain boundary

In this paper, atomic migration near grain boundary of aluminum wiring line in micro-electronic device is analyzed by molecular dynamics (MD) simulation. Interatomic potential used is based on effective-medium theory (EMT). It is shown that junction point composed of grain boundary and surface is a region where active movement of atoms (atomic diffusion) appears. Under tensile loading, not only atomic diffusion but also slip between atomic layers (dislocation movement) is activated in the junction region. If there exists a certain constraint on the surface due to, for example, a passivation film attached on the aluminum line, atomic rearrangement near the junction changes remarkably.