Surface-stress-induced phase transformation in metal nanowires

Several researchers have demonstrated, through experiments and analysis, that the structure and properties of nanometre-scale materials can be quite different to those of bulk materials due to the effect of surfaces. Here we use atomistic simulations to study a surface-stress-induced phase transformation in gold nanowires. The emergence of the transformation is controlled by wire size, initial orientation, boundary conditions, temperature and initial cross-sectional shape. For a <100> initial crystal orientation and wire cross-sectional area below 4 nm(2), surface stresses alone cause gold nanowires to transform from a face-centred-cubic structure to a body-centred-tetragonal structure. The transformation occurs roughly when the compressive stress caused by tensile surface-stress components in the length direction exceeds the compressive stress required to transform bulk gold to its higher energy metastable crystal structure.