Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

An ab initio core-shell model is proposed to evaluate the surface effect in bending nanowires, in which the elastic modulus depends on the surface relaxation and deformation induced by external loading. By using first-principles calculations based on the density functional theory (DFT), the surface and bulk properties are calculated for Ag, Pb, and Si nanowires. The obtained theoretical predictions of the effective Young’s modulus of nanowires agree well with the experimental data, which shows that the fixed-fixed nanowire is stiffened and the cantilevered nanowire is softened as the characteristic size of the cross section decreases. Furthermore, the contrastive analysis on the two kinds of nanowires demonstrates that increasing the nanowire aspect ratio would enhance the surface effect. The present results could be helpful for understanding the size effect in nanowires and designing nanobeam-based devices in nanoelectromechanical systems (NEMSs).