Numerous applications, including catalysis, electronic devices, thermal barrier coatings, biomaterials and composites, contain surfaces or interfacial structures between dissimilar materials. Understanding material responses at these surfaces and interfaces at the atomic scale will enhance our ability to engineer their properties. Here, the development and application of a many-body, reactive, polarizable, charge transfer potential for classical molecular dynamics simulations of heterogeneous interfaces is discussed. These charge-optimized many body (COMB) potentials are used to model the structure of, and charge transfer across, Cu-SiO2 interfaces, the nucleation and growth of organic layers on Cu surfaces, catalytic reactions over supported metal clusters, and the deposition of Cu onto polymer surfaces. In addition, the energetics associated with the interaction of graphene sheets with various levels of oxidation with metal and oxide interfaces is examined.
Back to Workshop I: Quantum and Atomistic Modeling of Materials Defects