Author(s)

H. A. Wu, G. R. Liu & J. S. Wang

Abstract

Surface effect on the mechanical property of metal nanowire H. A. Wu, G. R. Liu & J . S. Wang Singapore-MIT Alliance (SM), Singapore Abstract Computer sinlulations have been carried out to determine the surface effect on the mechanical property of single crystal copper nanowire using the molecular dynamics method. The embedded-atom potential for copper developed by Doyama is employed to represent the atomic interactions. The Gear predictioncorrection algorithm, used to integrate Newton's equations of motion, uses up to the 5'th time derivative of the atom positions. The initial atomic configuration of copper nanowire is in accordance with face-centered cubic (fcc) structure of single crystal bulk. The length direction of nanowire is assumed to be infinite by applying period boundary conditions, while the other two are free surfaces. The nanowire is then freely relaxed to reach a stable state with minimum energy. During this loading-free relaxation process, surface atoms will move, resulting fr

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