Molecular dynamics simulations of nanoindentation and nanotribology

We present results of parallel molecular dynamics simulations of nanoindentation and nanotribology experiments. The models we have developed describe both the sample and the indenter atomistically and model the effect of the cantilevers in an atomic force microscope through the use of springs. We show that the simulations are in good qualitative agreement with experiment and help to elucidate many of the mechanisms that take place during these processes. In particular, we illustrate the role that dislocations play both in nanoindentation and also in stick–slip. Further to this we show how real-time visualization and computational steering have been employed in these simulations to capture the dynamical events that take place.