学術雑誌論文

学術雑誌論文

text

Chemical Physics Letters. 2011, 503(4-6), p. 272-276

Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

Elsevier B.V.

英語

text

2011-02-17

https://doi.org/10.1016/j.cplett.2011.01.023

Hirotoshi Deguchi, Yasutaka Yamaguchi, Kaori Hirahara, Yoshikazu Nakayama. Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature. Chemical Physics Letters, Volume 503, Issues 4–6, 2011, Pages 272-276, https://doi.org/10.1016/j.cplett.2011.01.023.

Molecular dynamics simulations were carried out on the ductile behavior of single-walled carbon nanotubes (SWNTs) under tensile stress by moving both ends at constant velocity at high temperature. The (10,10) armchair-SWNT resulted in plastic elongation through the sequential Stone-Wales (S-W) transformation, and the chirality changed keeping the two indices equal by alternately taking two dislocation directions with Burgers vectors b→=(1,0) and (0,1) instead of choosing only one of them toward zigzag-chirality with one index equal to zero. The comparison in the activation and formation energies for the two directions revealed that the torsional strain induced by the preceding S-W sequence was the main cause of this alternating choice.

© 2011 Elsevier B.V. This manuscript version is made available under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

82370

Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

Elsevier B.V.

英語

2011-02-17

Chemical Physics Letters

503

4-6

272

276

https://doi.org/10.1016/j.cplett.2011.01.023

https://hdl.handle.net/11094/82370