Reveal the Deformation Mechanism of (110) Silicon from Cryogenic Temperature to Elevated Temperature by Molecular Dynamics Simulation

Silicon undergoes a brittle-to-ductile transition as its characteristic dimension reduces from macroscale to nanoscale. The thorough understanding of the plastic deformation mechanism of silicon at the nanoscale is still challenging, although it is essential for developing Si-based micro/nanoelectromechanical systems (MEMS/NEMS). Given the wide application of silicon in extreme conditions, it is, therefore, highly desirable to reveal the nanomechanical behavior of silicon from cryogenic temperature to elevated temperature. In this paper, large-scale molecular dynamics (MD) simulations were performed to reveal the spherical nanoindentation response and plastic deformation mechanism of (110)Si at the temperature range of 0.5 K to 573 K. Special attention was paid to the effect of temperature. Multiple pop-ins detected in load/pressure-indentation strain curves are impacted by temperature. Four featured structures induced by nanoindentation, including high-pressure phases, extrusion of α-Si, dislocations, and crack, are observed at all temperatures, consistent with experiment results. The detailed structure evolution of silicon was revealed at the atomic scale and its dependence on temperature was analyzed. Furthermore, structure changes were correlated with pop-ins in load/pressure-indentation strain curves. These results may advance our understanding of the mechanical properties of silicon.