The calculation of mechanical behavior for metallic devices at nano-scale based on Atomic–Continuum Coupled model

Abstract

Atomic–Continuum Coupled (ACC) model is a nonlocal model which couples the continuum mechanics with atomic model. It is proposed by Xiang et al. (2011). The model is modified and improved to study the mechanical behavior for metallic devices at nano-scale in this paper. Some essential concepts coupling molecular dynamics with continuum mechanics are defined, such as representative volume element (RVE), atomic occupation coefficient, basic deformation element, deformation environment and so on. The computable formulae of some mechanical quantities, including deformation gradient, strain and stress tensor, etc., are derived in detail. And all those for the single-crystal Cu nanowire under tension and bending are numerically calculated. The results show the inhomogeneity of strain and stress tensor in Cu nanowire under tension and bending.