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Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
Open accessAbstract
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.
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Citations
Cites
Superior Thermal Conductivity of Single-Layer Graphene
Balandin, A. A., Ghosh, S., Bao, W., Calizo, I., Teweldebrhan, D., Miao, F., & Lau, C. N. (2008) · Nano Letters · doi:10.1021/nl0731872 · Cited by 13,823
Two-Dimensional Phonon Transport in Supported Graphene
Seol, J. H., Jo, I., Moore, A. L., Lindsay, L., Aitken, Z. H., Pettes, M. T., Li, X., Yao, Z., Huang, R., Broido, D., et al. (2010) · Science · doi:10.1126/science.1184014 · Cited by 1,926
Self-citation
Cited by
Phonons and thermal transport in graphene and graphene-based materials
Nika, D. L., & Balandin, A. A. (2017) · Reports on Progress in Physics · doi:10.1088/1361-6633/80/3/036502 · Cited by 359
Control of Thermal and Electronic Transport in Defect-Engineered Graphene Nanoribbons
Haskins, J., Kınacı, A., Sevik, C., Sevinçli, H., Cuniberti, G., & Çağın, T. (2011) · ACS Nano · doi:10.1021/nn200114p · Cited by 355
Two-dimensional phonon transport in graphene
Nika, D. L., & Balandin, A. A. (2012) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/24/23/233203 · Cited by 346
Size-dependent phononic thermal transport in low-dimensional nanomaterials
Zhang, Z., Ouyang, Y., Cheng, Y., Chen, J., Li, N., & Zhang, G. (2020) · Physics Reports · doi:10.1016/j.physrep.2020.03.001 · Cited by 341
Characterization of thermal transport in low-dimensional boron nitride nanostructures
Sevik, C., Kinaci, A., Haskins, J. B., & Çağın, T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085409 · Cited by 326
Metadata
- Authors
- Lindsay, L., & Broido, D. A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2010-05-27
- Volume
- 81
- Issue
- 20
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2072626248
- Cited by
- 1,174
- References
- 2
- FWCI
- 16.22
- Type
- journal article
- Language
- en
- Open access
- green
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- Lindsay, L., & Broido, D. A. (2010). Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene. Physical Review B. https://doi.org/10.1103/physrevb.81.205441
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