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Thermal expansion of carbon structures
Abstract
Using an empirical bond-order potential, molecular dynamics (MD) simulations, and lattice dynamics calculations, we study the thermal expansion of diamond, graphite and single-walled carbon nanotubes. MD simulations demonstrate that, while the C-C bond length increases at a similar rate with increasing temperature in all structures, the thermal expansion coefficient varies greatly in a manner consistent with experiment. An analysis of the mode-dependent Gr\"uneisen parameters provides a detailed picture of how structure influences the competition between various vibrational modes associated with negative and positive Gr\"uneisen parameters in determining the overall thermal expansion coefficient.
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Citations
Cited by
Thermal properties of graphene and nanostructured carbon materials
Balandin, A. A. (2011) · Nature Materials · doi:10.1038/nmat3064 · Cited by 6,244
Wettability and Surface Free Energy of Graphene Films
Wang, S., Zhang, Y., Abidi, N., & Cabrales, L. (2009) · Langmuir · doi:10.1021/la901402f · Cited by 1,019
Li, Q., Liu, C., Lin, Y.-H., Liu, L., Jiang, K., & Fan, S. (2015) · ACS Nano · doi:10.1021/nn505535k · Cited by 188
Metadata
- Authors
- Schelling, P. K., & Keblinski, P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2003-07-28
- Volume
- 68
- Issue
- 3
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2059789194
- Cited by
- 221
- References
- 0
- FWCI
- 5.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schelling, P. K., & Keblinski, P. (2003). Thermal expansion of carbon structures. Physical Review B. https://doi.org/10.1103/physrevb.68.035425
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
