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Nano-scale Material by Design

D. Bleau, E. Eisenbraun and J. Raynolds
US Army RDECOM ARDEC AETC, WS&T Benet Laboratories, US

Keywords:
nano-scale materials, materials design, nano materials

Abstract:
This research is aimed at developing a fundamental understanding of how atomic scale processing and nano-scale film performance characteristics can be predictably correlated by the use of kinetic Monte Carlo simulation of PA-CVD. Our modeling builds on previous approaches in the use of first-principles density functional calculations to provide important thermodynamic and kinetic information to Monte Carlo and 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 up to the macro (reactor-scale) realm. This multi-scale approach allows us to quantify the intricate connections between processing parameters, atomic-scale reaction mechanisms, and their resulting effects on the overall properties and performance of the resulting thin film. This research develops seed methodologies that will provide the foundation for modeling atomic scale growth processes and structural tailoring which are required to synthesize innovative materials with programmable nanostructure, properties, and performance. The intent is to extend this research 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 ultimately has direct applications toward military functional capabilities in areas including propulsion, materials and structures.

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