Elongation of [110]-gold nanowires along low symmetry tensile axes

The evolution and breaking of [110]-gold nanowires elongated along low symmetry tensile axes was investigated under static conditions using density functional theory, and compared to high-symmetry results. The use of low symmetry tensile axes led to more significant slip and, in general, much larger atomic rearrangements than those that were observed under high symmetry deformation conditions. Large structural changes were observed during the elongation, corresponding to a rich diversity of deformation pathways. Most of those pathways included the formation of self-ordered, stable, intermediate structures. However, all of the deformation pathways ultimately converged to a single, local configuration (a single atom chain) before the breaking of the nanowire, and they all broke with reproducible breaking strengths, in agreement with experimental results.