Calculation of thermal and mechanical properties of crystalline CNTs (C-CNTs) and low crystallinity (LC-CNTs) by study the phonon dispersion
DOI:
https://doi.org/10.46842/ipn.cien.v25n2a02Keywords:
carbon nanotubes, electrostriction, phonon density of states, opto-mechanical effectsAbstract
The importance of studying carbon nanotubes (CNTs) from a crystallinity perspective is of utmost importance since their properties are highly modified depending on their atomic distribution. This work describes the calculation of thermal and mechanical properties of crystalline CNTs (C-CNTs) and low crystallinity (LC-CNTs) by study the phonon dispersion. The phonon band structure and phonon density of states were obtained using computer software (QuantumATK) and considering CNTs of the same morphological dimensions. The difference in the dispersion of phonons between the materials was decisive in the thermal and mechanical properties. Even though the heat capacity is comparable in both CNTs, a difference of 1 order of magnitude was observed for the thermal conductivity. Likewise, the Young modulus was computed in 5.4 MPa for C-CNTs and in 73.6 MPa for LC-CNTs. These differences are attributed to the values of the speeds of sound in the materials. On the other hand, CNTs have a large aspect ratio and therefore have highly molecular polarizability. This property makes it an attractive material for modulating mechanical properties through the electrostriction effect. The change in density and Young modulus were computed considering a light source with an irradiance between 0.1 to 1.0 GW/cm2, based on the linear and non-linear optical properties of CNTs from previous investigations. The results approximate the thermal and mechanical properties of C-CNTs and/or LC-CNTs by analyzing the fundamental atomic vibration modes.
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