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Nanoscale Material by Design: Correlating Process and Simulation

D. Bleau, E. Eisenbraun and J. Raynolds

nano-scale materials, materials design, nano structured materials

This research develops a fundamental understanding of how atomic scale processing and nano-scale film performance characteristics can be predictably correlated using phase field based finite-element simulations of specially designed atomic layer deposition (ALD) processes. Our modeling builds on previous approaches using first-principle density functional calculations to provide thermodynamic and kinetic information to phase field simulations. By combining these approaches we will be utilizing a multi-scale modeling paradigm to bridge the length and time scales from the nanometer/nanosecond regime to the macro (reactor-scale) realm. Results will be presented demonstrating how this multi-scale approach quantifies the connections between ALD processing parameters, atomic-scale reaction mechanisms, and their resulting effects on properties and performance of the resulting nanostructural coating, employing plasma ALD-grown SiCxNyOz as our test material system. This research develops seed methodologies that provide the foundation for modeling atomic scale growth processes and structural tailoring that are required to synthesize innovative materials with programmable nanostructure, composition, properties, and performance. This research will be extended to customization of material properties by applying predictive structural and process modeling, through the development of efficient and accurate simulation and modeling protocols. This work has direct applications in protective and corrosion resistant coatings, propulsion, and structural components.

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