Investigation of Nano-Scale Single Crystal Silicon Using the Atomistic-Continuum Mechanics with Stillinger-Weber Potential Function

Abstract

This research proposes a novel atomistic-continuum method (ACM) based on the finite element method (FEM) to investigation the mechanical behavior of nano-scale single crystal silicon under uniaxial tensile loading. The FEM is widely used to model and simulate the mechanical behaviors of solid structure, it is a mature technology after decades of development. The ACM could be reduced efficiently the computational time and maintained the simulation accuracy. Since, the ACM developed the bonding force between the two silicon atoms to the two kinds of the nonlinear spring element. Moreover, due to the FEM considered the minimization of the total potential energy, which includes strain energy and the potential energy possessed by applied loads of SCS, a robust FEM is applied to solve the numerical model based on ACM. Therefore, this study combines FEM and interatomic potential function to explore the mechanical properties of nano-scale single crystal silicon. A general form of Stillinger-Weber potential function was used for interaction between the silicon atoms in the simulations. Simulation results showed that the Young’s modulus of single crystal silicon were 121.8, 153 and 174.6 GPa along the