Gold Nanobelt Reorientation by Molecular Dynamics Simulation

The embedded atom method is used to study the structure stability
of gold nanobelt. The Au nanobelts have a rectangular cross-section with
<100> orientation along the x-, y- and z-axes. Free surfaces are used along the x- and y-directions, and periodic boundary condition is used along z-direction. The simulation is performed at different temperatures and cross-section sizes. Our results show that the structure stability of the Au nanobelts depends on the nanobelt size, initial orientation, boundary conditions and temperature. A critical temperature exists for Au nanobelts to transform from initial <100> nanobelt to final <110> nanobelt. The mechanism of the reorientation is the slip and spread of dislocation through the nanobelt under compressive stress caused by tensile surface-stress components.