Size-dependent elastic properties of oxidized silicon nanorods

In this work, we have simulated a three point bending test for Si nanorods of different sizes with an oxide coating of different thicknesses using molecular dynamics simulations and the finite element modeling (FEM). We tested nanorods with diameters from 6 to 16 nm, which had lengths from 31 to 62 nm. Our aim was to estimate how well the elastic properties of Si nanorods can be described using the classical continuum mechanics approach. The agreement between the MD simulations and the FEM calculations was consistent for the pristine Si nanorods of all sizes, whereas the oxidized Si nanorods with small length-to-diameter ratio had much smaller effective bending moduli values than predicted by FEM. Our assumption is that it is due to the significant decrease of the shear modulus in the oxide layer of the smallest nanorods. We had also introduced surface stresses into the FEM models and found that their influence on the bending properties is more important for partially oxidized nanorods.