Atomistic simulations of electric field effects on the Young's modulus of metal nanowires

摘要

We present a computational, atomistic study of electric field effects on the Young?s modulus of metal nanowires. The simulations are electromechanically coupled, where the mechanical forces on the atoms are obtained from realistic embedded atom method potentials, and where the electrostatic forces on the atoms are obtained using a point dipole electrostatic model that is modified to account for the different polarizability and bonding environment of surface atoms. By considering three different nanowire axial orientations (〈100〉, 〈110〉 and 〈111〉) of varying cross sectional sizes and aspect ratios, we find that the Young's modulus of the nanowires differs from that predicted for the purely mechanical case due to the elimination of nonlinear elastic stiffening or softening effects due to the electric field-induced positive relaxation strain relative to the relaxed mechanical configuration. We further find that 〈100〉 nanowires are most sensitive to the applied electric field, with Young's moduli that can be increased more than 20% with increasing aspect ratio. Finally, while the orientation of the transverse surfaces does impact the Young?s modulus of the nanowires under applied electric field, the key factor controlling the magnitude of the stiffness change of the nanowires is the distance between atomic planes along the axial direction of the nanowire bulk.