PNNL

Abstract

The buried interface of epitaxially-grown ?-Fe2O3(0001)/? ?-Al2O3(0001) has been studied recently using ion scattering techniques and high resolution transmission electron microscopy (HRTEM) recently. The results reveal the existence of disordering at the interface attributed to misfit dislocations associated with lattice mismatch between the substrate and the film. Molecular dynamics (MD) calculations were carried out to understand the formation of misfit dislocations and the interface structural features. The calculations show that misfit dislocations form in the Al2O3 substrate and terminate at the interface, consistent with the experimental observations. Snapshots of the atomic positions generated by the MD calculations were used in Monte Carlo simulations of the ion channelling experiments. The hitting probabilities determined from these simulations are compared with the experimental surface and interface peaks obtained from the aligned RBS spectra. Combination of MD and the ion scattering simulations with RBS and HRTEM measurements show promising results in understanding the interface structures of this single crystal Fe2O3/Al2O3.