Thermal expansion in single-walled carbon nanotubes and graphene: Nonequilibrium Green's function approach
By Jin-Wu Jiang, Jian-Sheng Wang, Baowen Li. 2009
173 citations recorded by the source corpus.
The nonequilibrium Green's function method is applied to investigate the coefficient of thermal expansion (CTE) in single-walled carbon nanotubes (SWCNT) and graphene. It is found that atoms deviate about 1% from equilibrium positions at T=0 K, resulting from the interplay between quantum zero-point motion and nonlinear interaction. The CTE in SWCNT of different sizes is studied and analyzed in terms of the competition between various vibration modes. As a result of this competition, the axial CTE is positive in the whole temperature range, while the radial CTE is negative at low temperatures. In graphene, the CTE is very sensitive to the substrate. Without substrate, CTE has large negative region at low temperature and very small value at high temperature limit, and the value of CTE at T=300 K is $-6\times 10^{-6}$ K$^{-1}$ which is very close to recent experimental result, $-7\times 10^{-6}$ K$^{-1}$ (Nat. Nanotechnol. \textbf{10}, 1038 (2009)). A very weak substrate interaction (about 0.06% of the in-plane interaction) can largely reduce the negative CTE region and greatly enhance the value of CTE. If the substrate interaction is strong enough, the CTE will be positive in whole temperature range and the saturate value at high temperature reaches $2.0\times 10^{-5}$ K$^{-1}$.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/f2e1b4cdf5567f6de67287fc017a8d4b70abd3b9
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In Materials Chemistry
Citations in the corpus
- Novel effects of strains in graphene and other two dimensional materials (2015, methodology): “This estimation is in agreement with more involved calculations using a quasiharmonic approximation based on ab inito calculations [248], classical Monte Carlo simulations [379], non-equilibrium Green’s functions method [163], ab initio molecular dynamics [95, 288] and self-consistent-field methods ”
- Thermomechanics of monolayer graphene: Rippling, thermal expansion and elasticity (2014, methodology): “In comparison, similar transition to a positive CTE was predicted by Jiang et al. (2009) using a nonequilibrium Green's function method, while the CTE predicted by Mounet and Marzari (2005) remains negative up to T¼2000 K. Experimentally, Bao et al. (2009) reported a transition temperature at…”
- A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, methodology): “Negative thermal expansion of graphene was also predicted by a nonequilibrium Green’s function approach [94] and ab initio molecular dynamics (AIMD) simulations [95].”