THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL-CERAMIC INTERFACES

The generalized two-dimensional Peierls-Nabarro (PN) model(7) for studying interfaces is developed further, where an exact generalized stacking fault energy gamma-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ab initio calculations, the structure and energy of the Al/MgO(100) interface are studied, and the effectiveness of this method is demonstrated.