Abstract
Several researchers1,2,3,4,5,6,7,8 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 nm2, 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.
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Acknowledgements
The work was supported by Sandia National Laboratories and the National Science Foundation, USA. The authors thank Jon Zimmerman for his insightful discussions and guidance.
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Diao, J., Gall, K. & Dunn, M. Surface-stress-induced phase transformation in metal nanowires. Nature Mater 2, 656–660 (2003). https://doi.org/10.1038/nmat977
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DOI: https://doi.org/10.1038/nmat977
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