This award is made in the Advanced Materials and Processing Initiative and is supported by both the Chemistry and Materials Research Divisions. Several computer simulation techniques will be applied to study the formation and properties of thin metallic films. The simulations closely mimic the laboratory formation of both amorphous and ordered thin films by atom deposition. Solid-liquid and solid-solid interfaces in metallic systems will be simulated separately to gain a better understanding of stability and elastic properties of thin films. The atomic interactions are described by the Embedded Atom Method-type interaction potentials that will reproduce data from a wide range of condensed phase experiments. A systematic analysis of the microscopic structure will be used to characterize short-range order in amorphous films, defects in ordered films, the effect of controllable parameters on film morphology, and the decay of structural correlations at interfaces. The microscopic models generated in the simulations will be used to study two-level systems, vibrational modes and elastic properties of the films. Comparison will be made with experimental data on (1) two-level systems and vibrational modes in amorphous copper-zirconium films and, (2) layer-by-layer growth of platinum films at low temperature. %%% Computer simulations of metallic film growth, surface morphology and surface-liquid interfaces will clarify the results of specific experiments and in some cases will provide insights into microscopic events not directly amenable to experiment.
