Nanoindentation Induced Deformation and Pop-in Events in a Silicon Crystal: Molecular Dynamics Simulation and Experiment

Silicon has such versatile characteristics that the mechanical behavior and deformation mechanism under contact load are still unclear and hence are interesting and challenging issues. Based on combined study using molecular dynamics simulations and experiments of nanoindentation on Si(100), the versatile deformation modes, including high pressure phase transformation (HPPT), dislocation, median crack and surface crack, were found, and occurrence of multiple pop-in events in the load-indentation strain curves was reported. HPPTs are regard as the dominant deformation mode and even becomes the single deformation mode at a small indentation strain (0.107 in simulations), suggesting the presence of a defect-free region. Moreover, the one-to-one relationship between the pop-in events and the deformation modes is established. Three distinct mechanisms are identified to be responsible for the occurrence of multiple pop-in events in sequence. In the first mechanism, HPPTs from Si-I to Si-II and Si-I to bct5 induce the first pop-in event. The formation and extrusion of α-Si outside the indentation cavity are responsible for the subsequent pop-in event. And the major cracks on the surface induces the pop-in event at extreme high load. The observed dislocation burst and median crack beneath the transformation region produce no detectable pop-in events.