Effect of temperature on the nanoindentation behavior of monocrystalline silicon by molecular dynamics simulations

Monocrystalline silicon (Si) undergoes complex phase transformations under external loads, significantly affecting its performance and processing. In this study, molecular dynamics (MD) simulations are performed from 1 to 900 K to explore temperature effects on the mechanical properties and deformation behavior of monocrystalline silicon during nanoindentation. Results indicate that hardness and elastic modulus decrease with rising temperature. At lower temperature, the activation of plastic deformation is delayed. The suddenly release of stored elastic energy manifests as a pop-in event. The indentation creates a quadruple symmetric phase transformation zone, primarily consisting of Si-II at the core, flanked by Si-XIII and bct-5. Increasing temperature advances the plastic deformation of the sample. High temperatures facilitate the formation and subsequent phase transformation of Si-XIII, reduce the stability of bct-5 during unloading, and promote the amorphization of silicon. At high temperatures, the dislocation of silicon nucleates at the subsurface, resulting in the formation of a substable phase. The anisotropy of deformation is evident from the atomic perspective, based on the orientation dependence of the phase transformation. This research provides new insights into the deformation behavior and phase transformations of monocrystalline silicon, supporting manufacturing and application of silicon products.