First principle, tight binding, and semi-empirical embedded atom calculations are used to investigate a tetragonal phase transformation in gold nanowires. As wire diameter is decreased, tight binding and modified embedded atom simulations predict a surface-stress-induced phase transformation from a face-centered-cubic (fcc) ⟨100⟩ nanowire into a body-centered-tetragonal (bct) nanowire. In bulk gold, all theoretical approaches predict a local energy minimum at the bct phase, but tight binding and first principle calculations predict elastic instability of the bulk bct phase. The predicted existence of the stable bct phase in the nanowires is thus attributed to constraint from surface stresses. The results demonstrate that surface stresses are theoretically capable of inducing phase transformation and subsequent phase stability in nanometer scale metallic wires under appropriate conditions.
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October 2005
Special Section On Nanomaterials And Nanomechanics
Tetragonal Phase Transformation in Gold Nanowires
Ken Gall,
Ken Gall
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
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Jiankuai Diao,
Jiankuai Diao
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
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Martin L. Dunn,
Martin L. Dunn
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
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Michael Haftel,
Michael Haftel
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345
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Noam Bernstein,
Noam Bernstein
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345
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Michael J. Mehl
Michael J. Mehl
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345
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Ken Gall
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
Jiankuai Diao
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
Martin L. Dunn
Department of Mechanical Engineering,
University of Colorado at Boulder
, Boulder, CO 80309
Michael Haftel
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345
Noam Bernstein
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345
Michael J. Mehl
Center for Computational Materials Science,
Naval Research Laboratory
, Washington, DC 20375-5345J. Eng. Mater. Technol. Oct 2005, 127(4): 417-422 (6 pages)
Published Online: December 28, 2004
Article history
Received:
September 21, 2004
Revised:
December 28, 2004
Citation
Gall, K., Diao, J., Dunn, M. L., Haftel, M., Bernstein, N., and Mehl, M. J. (December 28, 2004). "Tetragonal Phase Transformation in Gold Nanowires." ASME. J. Eng. Mater. Technol. October 2005; 127(4): 417–422. https://doi.org/10.1115/1.1924558
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