The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
Size effects in molecular dynamics thermal conductivity predictions
Open accessAbstract
We predict the bulk thermal conductivity of Lennard-Jones argon and Stillinger-Weber silicon using the Green-Kubo (GK) and direct methods in classical molecular dynamics simulations. While system-size-independent thermal conductivities can be obtained with less than 1000 atoms for both materials using the GK method, the linear extrapolation procedure [Schelling et al., Phys. Rev. B 65, 144306 (2002)] must be applied to direct method results for multiple system sizes. We find that applying the linear extrapolation procedure in a manner consistent with previous researchers can lead to an underprediction of the GK thermal conductivity (e.g., by a factor of 2.5 for Stillinger-Weber silicon at a temperature of 500 K). To understand this discrepancy, we perform lattice dynamics calculations to predict phonon properties and from these, length-dependent thermal conductivities. From these results, we find that the linear extrapolation procedure is only accurate when the minimum system size used in the direct method simulations is comparable to the largest mean-free paths of the phonons that dominate the thermal transport. This condition has not typically been satisfied in previous works. To aid in future studies, we present a simple metric for determining if the system sizes used in direct method simulations are sufficiently large so that the linear extrapolation procedure can accurately predict the bulk thermal conductivity.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Computer simulation of local order in condensed phases of silicon
Stillinger, F. H., & Weber, T. A. (1985) · Physical Review B · doi:10.1103/physrevb.31.5262 · Cited by 5,302
Unusually High Thermal Conductivity of Carbon Nanotubes
Berber, S., Kwon, Y.-K., & Tománek, D. (2000) · Physical Review Letters · doi:10.1103/physrevlett.84.4613 · Cited by 3,087
Cahill, D. G., Ford, W. K., Goodson, K. E., Mahan, G. D., Majumdar, A., Maris, H. J., Merlin, R., & Phillpot, S. R. (2003) · Journal of Applied Physics · doi:10.1063/1.1524305 · Cited by 2,825
Comparison of atomic-level simulation methods for computing thermal conductivity
Schelling, P. K., Phillpot, S. R., & Keblinski, P. (2002) · Physical Review B · doi:10.1103/physrevb.65.144306 · Cited by 1,608
Ziman, J. M. (2001) · Oxford University Press eBooks · doi:10.1093/acprof:oso/9780198507796.001.0001 · Cited by 1,179
Scattering of Neutrons by an Anharmonic Crystal
Maradudin, A. A., & Fein, A. E. (1962) · Physical Review · doi:10.1103/physrev.128.2589 · Cited by 948
Introduction to Lattice Dynamics
Dove, M. T. (1993) · Cambridge University Press eBooks · doi:10.1017/cbo9780511619885 · Cited by 827
Srivastava, G. P., & Kresin, V. (1991) · Physics Today · doi:10.1063/1.2810367 · Cited by 538
Introduction to Lattice Dynamics
Dove, M. T., & Condat, C. A. (1994) · American Journal of Physics · doi:10.1119/1.17708 · Cited by 537
Molecular-dynamics simulation of thermal conductivity of silicon crystals
Volz, S. G., & Chen, G. (2000) · Physical Review B · doi:10.1103/physrevb.61.2651 · Cited by 396
Cited by
Heat transport in silicon from first-principles calculations
Esfarjani, K., Chen, G., & Stokes, H. T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085204 · Cited by 759
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
Fan, Z., Pereira, L. F. C., Wang, H.-Q., Zheng, J.-C., Donadio, D., & Harju, A. (2015) · Physical Review B · doi:10.1103/physrevb.92.094301 · Cited by 318
Mean free path spectra as a tool to understand thermal conductivity in bulk and nanostructures
Yang, F., & Dames, C. (2013) · Physical Review B · doi:10.1103/physrevb.87.035437 · Cited by 283
Cheaito, R., Duda, J. C., Beechem, T. E., Hattar, K., Ihlefeld, J. F., Medlin, D. L., Rodriguez, M. A., Campion, M. J., Piekos, E. S., & Hopkins, P. E. (2012) · Physical Review Letters · doi:10.1103/physrevlett.109.195901 · Cited by 175
Metadata
- Authors
- Sellan, D. P., Landry, E. S., Turney, J. E., McGaughey, A. J. H., & Amon, C. H.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2010-06-21
- Volume
- 81
- Issue
- 21
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1967353904
- Cited by
- 507
- References
- 25
- FWCI
- 10.81
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Size effects in molecular dynamics thermal conductivity predictions. https://app.cochat.ai/papers/10.1103/physrevb.81.214305
- The paper
- Sellan, D. P., Landry, E. S., Turney, J. E., McGaughey, A. J. H., & Amon, C. H. (2010). Size effects in molecular dynamics thermal conductivity predictions. Physical Review B. https://doi.org/10.1103/physrevb.81.214305
Data sources
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.
