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Size Effects in Green-Kubo and Direct Method Molecular Dynamics Predictions of Thermal Conductivity

[+] Author Affiliations
Daniel P. Sellan

University of Toronto, Toronto, ON, Canada

Eric S. Landry, Joseph E. Turney, Alan J. H. McGaughey

Carnegie Mellon University, Pittsburgh, PA

Cristina H. Amon

University of Toronto, Toronto, ON, Canada; Carnegie Mellon University, Pittsburgh, PA

Paper No. IMECE2010-38841, pp. 99-106; 8 pages
  • ASME 2010 International Mechanical Engineering Congress and Exposition
  • Volume 10: Micro and Nano Systems
  • Vancouver, British Columbia, Canada, November 12–18, 2010
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-4447-2
  • Copyright © 2010 by ASME


The bulk thermal conductivity of Lennard-Jones argon and Stillinger-Weber silicon is predicted 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. It is found 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, phonon properties are predicted from lattice dynamics calculations, and from these, length-dependent thermal conductivities. These results show 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.

Copyright © 2010 by ASME



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