Molecular dynamics simulation of the melting behavior of copper nanorod

[Display omitted] •The melting behavior of copper nanorod is studied by molecular dynamics method.•Shape transition and melting transition is observed during heating process.•The shape transition is absent in the [1 1 1] orientation nanorod. The melting behaviors of copper nanorod are studied by emp...

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Bibliographic Details
Published in:Computational materials science 2018-02, Vol.143, p.248-254
Main Authors: Zhang, Jiacheng, Wang, Xinyun, Zhu, Yiying, Shi, Tielin, Tang, Zirong, Li, Mo, Liao, Guanglan
Format: Article
Language:English
Subjects:
Copper nanorod
Melting behavior
Molecular dynamics
Shape transition
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Summary:[Display omitted] •The melting behavior of copper nanorod is studied by molecular dynamics method.•Shape transition and melting transition is observed during heating process.•The shape transition is absent in the [1 1 1] orientation nanorod. The melting behaviors of copper nanorod are studied by employing molecular dynamics simulations with the embedded atom method potential during a temperature elevation process from 200 to 1600 K. The melting point decreases with the diameter of the nanorod decreasing. Upon heating, copper nanorod shows thermal instability at two critical temperatures and undergoes two structural transitions: shape transition changing to a shorter and wider shape, and melting transition changing to a liquid sphere. The shape change of the nanorod is closely related to the atoms rearrangement, which results from releasing the stress in the inner layers of the nanorod motivated by heating. Besides, the nanorod with void defects goes through the same structural transition. This work will help deepen understanding of the thermodynamic evolution in copper nanorods.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2017.11.011