Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
By L. Lindsay, D. Broido. 2010
962 citations recorded by the source corpus.
We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some structural data and to the in-plane phonon-dispersion data for graphite. These optimized parameter sets yield values of the acoustic-phonon velocities that are in better agreement with measured data. They also provide lattice thermal conductivity values in single-walled carbon nanotubes and graphene that are considerably improved compared to those obtained from the original parameter sets.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/786c32a0fcc3981bee71e9d562ec0cc5a0e2b7b1
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In Materials Chemistry
- Alexander A. Balandin
- Bohayra Mortazavi
- Timon Rabczuk
- Xiaoying Zhuang
- Rui Huang
- Huajian Gao
- C. Hua
- S. Lee
Citations in the corpus
- A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, background): “Reparametrization of the REBO potential improved the predictions of the in-plane phonon-dispersion data for graphite [56], which might also offer a better prediction of the elastic properties of graphene.”
- Thermal conduction phenomena in carbon nanotubes and related nanostructured materials (2013, methodology): “…nanotube lengths to infinitely long nanotubes finding thermal conductivities of 700 and 1650 Wm 1 K 1 using the Tersoff potential (Tersoff, 1988a) and an optimized version of the Tersoff potential, which better modeled anharmonicity and phonon dispersion (Lindsay and Broido, 2010), respectively.”
- Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties (2020, methodology): “Worthy to note that using the optimized Tersoff potential [55], the converged thermal conductivity of s-C3N4 and t-C3N4 monolayers were recently predicted [56] to be 44 and 17 W/mK, respectively.”