A robust nano-mechanics approach for tensile and modal analysis using atomistic–continuum mechanics method

Nanoscale engineering has been developing rapidly. However, experimental investigations at the nanoscale level are very difficult to conduct. This research seeks to employ the same model to investigate an atomic-scale structure for tensile and modal analyses, based on atomistic–continuum mechanics (ACM) and a finite element method (FEM). The ACM transfers an originally discrete atomic structure into an equilibrium continuum model using atomistic–continuum transfer elements. All interatomic forces, described by the empirical potential functions, can be transferred into springs to form the atomic structure. The spring network models were also widely utilized in FEM based nano-structure studies. Thus, this paper attempts to explore ACM using three examples including silicon, carbon nanotube, and copper. All of the results are validated by bulk properties or literature.

► The interatomic forces based on atomistic–continuum mechanics and finite element method. ► The ACM model is not only for the axial tensile but also suitable for the modal analysis. ► The ACM models are proposed to investigate the Young’s modulus of nanoscale structure.