Molecular dynamics study of the mechanics of metal nanowires at finite temperature

Abstract Three-dimensional molecular dynamics simulations for mechanical properties of copper nanowires at finite temperatures were conducted with the Embedded-atom method (EAM). The stable free-relaxation state was simulated for a rectangular cross-section copper nanowire. The stress–strain curve under extension loading, elastic modulus, yielding strength and plastic deformation were studied. The results demonstrate that the strain-rate scale for nanowire is different from that for the bulk, and an explanation is presented. The dislocation movements corresponding to the plastic deformation are clearly depicted through transient atomic images. The necking and break-up phenomena are observed. This study can give more fundamental understanding of nanoscale machines from atomistic motions and contribute to the design, manufacture and manipulation of nano-devices.

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