Interfacial potential approach for Ag/Si(111) interface

Abstract

By applying the Chen–Möbius inversion method, a concise formula is introduced to get the pair potentials of the Ag/Si(111) interface by inversion of the ab initio adhesive energies. The check shows that the inversed potentials are self-consistent. Then, by using the interfacial potentials obtained, we analyze the changes of the energy, stress and atomic structures, giving a detailed presentation of the fracture process about the Ag/Si(111) interface. Meanwhile, we know that there are three kinds of fracture mode. In this work, the fracture process is performed in mode II (shear).