Role of temperature in the formation and growth of gold monoatomic chains: A molecular dynamics study
Name
Cortes-Huerto-2013-Role of temperature in the formation.pdf
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2.21 MB
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Author(s)
Cortes-Huerto, R.
Sondon, T.
Saul, Alberto Andres
Date Issued
December 2013
Journal
Physical Review B
Publisher
American Physical Society
Citation
Cortes-Huerto, R., T. Sondon, and A. Saul. “Role of Temperature in the Formation and Growth of Gold Monoatomic Chains: A Molecular Dynamics Study.” Phys. Rev. B 88, no. 23 (December 2013). © 2013 American Physical Society
Version
Final published version
Abstract
The effect of temperature on the formation and growth of monoatomic chains is investigated by extensive molecular dynamics simulations using a semiempirical potential based on the second-moment approximation to the tight-binding Hamiltonian. Gold nanowires, with an aspect ratio of ∼13 and a cross section of ∼1 nm[superscript 2], are stretched at a rate of 3 m/s in the range of temperatures 5–600 K with 50 initial configurations per temperature. A detailed study on the probability to form monoatomic chains (MACs) is presented. Two domains are apparent in our simulations: one at T < 100 K, where MACs develop from crystalline disorder at the constriction, and the other at T > 100 K, where MACs form as a consequence of plastic deformation of the nanowire. Our results show that the average length of the formed MACs maximizes at T = 150 K, which is supported by simple energy arguments.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.88.235438
