FE ² Method to Model Rod‐ and Beam‐Like Atomic Based Nanostructures

The mechanical behaviour of rod‐ and beam‐like atomistic nanostructures is analysed using the method. At the macroscopic scale, the system is described by a two‐dimensional Timoshenko beam model. On the microscopic level, molecular mechanics is used. The molecular mechanical model is based on a harmonic potential that accounts for 2‐atom and 3‐atom interactions. For the microstructure an appropriate representative volume element (RVE) is developed. To reduce boundary effects introduced by the molecular description, a simple correction technique is presented. The strains of the macro level are applied to the micro level via periodic boundary conditions. The overall method is validated through comparison with full atomistic simulations.