4. Perspectives and conclusions

The simulation tool is a valuable, if not essential, aid in helping researchers gain a better understanding of the physical phenomena present in nanomaterials. The examples presented - nano-indentation, cracking of brittle materials, carbon nanotubes - reveal physical phenomena on very small scales (µm, nm) that are difficult to observe experimentally. We have shown that, at these scales, a continuous finite element approach can give excellent results, provided certain precautions are taken. It requires a good a priori knowledge of the behavior laws, a good resolution algorithm and a good mesh quality. Knowledge of behavior laws can be acquired a posteriori from molecular mechanics and/or quantum mechanics. The advantage of the finite element method over molecular dynamics is that the number of degrees of freedom of the system studied can be considerably reduced, which in turn reduces the...