Multiscale coupling based on quasicontinuum method in nanowires at finite temperatures

Abstract

Nanoelectromechanical systems have been developed for ultra-high frequency oscillators because of their small size and excellent material properties. Using flexural modes and electrothermal features in nanowires for frequency tuning necessitates a sound modeling approach. The quasicontinuum method was developed to link atomistic models with the continuum finite element method in order to study the material behavior across multiple length scales. These significant efforts to develop a continuum theory based on atomistic models have so far been limited to zero temperature. The purpose of this work is to develop the theoretical framework needed to study the mechanical response in nanoscale components such as nanowires at finite temperatures. This is achieved up to a temperature of 1000 K by integrating Engineering Molecular Mechanics and the Cauchy-Born hypothesis. The proposed method is verified with Molecular Dynamics and Molecular Mechanics simulations reported in literature. Bending properties of nanowires at finite temperatures were studied with the proposed method. Thermomechanical properties were investigated by including surface effects.