Computational analysis of thermodynamic and mechanical properties of nano-materials

TL;DRAbstract

Current research in nano-technology has led to advances in design and fabrication of nano-electro-mechanical systems (NEMS). The design, optimization and fabrication of NEMS for various applications can be accelerated by developing accurate physical theories, and computational design tools to describe the function of nano-devices. When the characteristic length of NEMS scales down to tens of nanometers, nano-scale effects, such as quantum effects, surface effects, material defects become significant. Classical theories and bulk material properties based on the continuum assumption may not be directly applicable for nanoscale devices. Accurate and efficient computational models and systematic study of material properties at nanoscale are among the many challenges currently facing the nanotechnology community.\n\nIn this work, we extend the top-down quasi-continuum (QC) approach for multi-scale analysis of silicon nanostructures at finite temperature. The quasi-continuum method employs t

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