Ultrahigh Strength and Plasticity Mechanisms of Si and SiC Nanoparticles Revealed by First-Principles Molecular Dynamics

It is now well established that materials are stronger when their dimensions are reduced to the submicron scale. However, what happens at dimensions such as a few tens of nanometers or lower remains largely unknown, with conflicting reports on strength or plasticity mechanisms. Here, we combined first-principles molecular dynamics and classical force fields to investigate the mechanical properties of 1-2 nm Si and SiC nanoparticles. These compression simulations unambiguously reveal that the strength continues to increase down to such sizes, and that in these systems the theoretical bulk strength can be reached or even exceeded in some cases. Most of the nanoparticles yield by amorphization at strains greater than 20%, with no evidence of the β-tin phase for Si. Original and unexpected mechanisms are also identified, such as the homogeneous formation of a dislocation loop embryo for the ⟨111⟩ compression of SiC nanoparticles, and an elastic softening for the ⟨001⟩ compression of Si nanoparticles.