Metal/oxide interfaces: an electrostatics-based model

Abstract

We report on the development of a novel computational method for molecular dynamics simulations which explicitly includes variable charge transfer between anions and cations. This method is found to be capable of describing the elastic properties, surface energies, and surface relaxation of crystalline metal-oxides accurately. We present results for a simulation of adhesive failure at a model metal/oxide heterophase interface between an aluminum (111) face and an α-alumina (0001) face. Our results indicate that this approach can provide physically realistic empirical potentials for future simulations on mixed metal/metal-oxide systems.

Keywords:

• Adhesion
• molecular dynamics
• simulation
• aluminum
• alumina
• electrostatics
• metal-oxides
• ceramics