An investigation into the mechanical properties of silicon nanoparticles using molecular dynamics simulations with parallel computing

摘要

This study investigates the mechanical properties of cubic silicon nanoparticles with side lengths ranging from 2.7 to 16.3 nm using molecular dynamics (MD) simulation with parallel computing technique. The results reveal that the surface energy of the particles increases significantly as the particle size decreases. Furthermore, having passed the point of maximum compressive load, the phase transformation region of the particles gradually transfers from the core to the surface. The small volume of the current nanoparticles suppresses the nucleation of dislocations, and as a result, the maximum strength and Young’s modulus values of all but the smallest of the current nanoparticles are greater than the corresponding values in bulk silicon. Finally, it is found that the silicon nanoparticles with a side length of 10.86 nm exhibit the greatest maximum strength (24 GPa). In nanoparticles with shorter side lengths, the maximum strength decreases significantly as the volume of the nanoparticle is reduced.