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Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions



Francesca Tavazza, Lyle E. Levine, Anne M. Chaka


Semistatic density functional theory is used to explore the evolution of [110] and [111] gold nanowires during tensile deformation under a wide range of conditions, including different tensile axes (along high- and low-symmetry directions), nanowire shapes and effective strain rates. Large structural changes are observed during the elongation. The analysis of such low-energy intermediate configurations provide quantitative information about the underlying energy landscape that cannot be obtained through experiments or more approximate modeling methods and four stable intermediate atomic structures are identified. A rich diversity of deformation pathways is uncovered, that converge to only two final local configurations with reproducible breaking strengths, in agreement with experimental results.
Journal of Applied Physics


Gold nanowires, DFT, density functional theory


Tavazza, F. , Levine, L. and Chaka, A. (2009), Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions, Journal of Applied Physics, [online],, (Accessed April 14, 2024)
Created August 27, 2009, Updated February 22, 2023