Core/shell structural transformation and brittle-to-ductile transition in nanowires

Nanowires (NWs) exhibit thermo-mechanical properties that are distinct from their bulk properties, and their understanding is critical for the reliability, manufacturability, and optimization of a wide range of devices consisting of NWs. Here, molecular-dynamics simulation reveals a rich size-temperature “phase diagram” for the mechanical response of a zinc-oxide NW under tension. For smaller diameters and higher temperatures, transitions are found from brittle cleavage to structural transformation-mediated brittle cleavage to ductile failure. Atomistic mechanisms of the unique nano-thermo-mechanical behavior are elucidated as a consequence of surface-structural relaxation, which in particular predicts spontaneous formation of a core/shell structure under tension. The nano-thermo-mechanical phase diagram resolves controversies between previous experiments and theory, and the predicted “intrinsic” core/shell structure may find device applications. VC 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3703303]