This study is an attempt to perform equilibrium molecular dynamics and non-equilibrium molecular dynamics (NEMD) to evaluate the stability and thermal behavior of molybdenum disulfide nanotubes (MoS2NTs) by reactive empirical bond order potential. The stability of nanotubes, cohesive energy, isobaric heat capacity, and enthalpies of fusion in armchair and zigzag structures with different radii were calculated. The observed results illustrate that SWMoS2NTs, which have larger diameters, are more stable with more negative energy than the smaller ones. Moreover, it was found that the melting point is increased with an increase in the nanotube's radius. During the melting process, the structural transformation of nanotubes was investigated using a mean-square displacement and radial distribution function diagrams. Afterwards, using a NEMD simulation, the thermal conductivity of nanotubes with various diameters was calculated at a constant nanotube length. The obtained results show that the thermal conductivity coefficient increases with increasing nanotube diameters when the nanotube length is constant.
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14 December 2017
Research Article|
December 12 2017
Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential
Zohreh Ahadi;
Zohreh Ahadi
1
Department of Physics, Faculty of Science, University of Zanjan
, P.O. Box 45195-313, Zanjan, Iran
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Muhammad Shadman Lakmehsari;
Muhammad Shadman Lakmehsari
2
Department of Chemistry, Faculty of Science, University of Zanjan
, P.O. Box 45195-313, Zanjan, Iran
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Sandeep Kumar Singh;
Sandeep Kumar Singh
3
Department of Physics, Chalmers University of Technology
, S-412 96 Gothenburg, Sweden
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Jamal Davoodi
Jamal Davoodi
a)
1
Department of Physics, Faculty of Science, University of Zanjan
, P.O. Box 45195-313, Zanjan, Iran
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a)
Author to whom correspondence should be addressed: jdavoodi@znu.ac.ir
J. Appl. Phys. 122, 224303 (2017)
Article history
Received:
August 24 2017
Accepted:
November 17 2017
Citation
Zohreh Ahadi, Muhammad Shadman Lakmehsari, Sandeep Kumar Singh, Jamal Davoodi; Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential. J. Appl. Phys. 14 December 2017; 122 (22): 224303. https://doi.org/10.1063/1.5001383
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