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Anharmonic Phonon Dispersion Relations, Group Velocities, and Branch-Dependent Specific Heat Capacities Measured Directly From Molecular Dynamics Simulations at Finite Temperatures

[+] Author Affiliations
Timothy S. English, Thomas W. Kenny

Stanford University, Stanford, CA

Justin L. Smoyer, Christopher H. Baker, Nam Q. Le, John C. Duda, Pamela M. Norris, Patrick E. Hopkins

University of Virginia, Charlottesville, VA

Paper No. HT2012-58459, pp. 617-624; 8 pages
  • ASME 2012 Heat Transfer Summer Conference collocated with the ASME 2012 Fluids Engineering Division Summer Meeting and the ASME 2012 10th International Conference on Nanochannels, Microchannels, and Minichannels
  • Volume 1: Heat Transfer in Energy Systems; Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Transport Phenomena in Materials Processing and Manufacturing; Heat and Mass Transfer in Biotechnology; Environmental Heat Transfer; Visualization of Heat Transfer; Education and Future Directions in Heat Transfer
  • Rio Grande, Puerto Rico, USA, July 8–12, 2012
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 978-0-7918-4477-9
  • Copyright © 2012 by ASME


This paper investigates anharmonic phonon dispersion relations measured directly from molecular dynamics simulations at finite temperatures and pressure. The measured dynamical matrix and resulting anharmonic dispersion relations do not require an a-priori analytical expression regarding the strength of anharmonic processes. Therefore, no assumptions concerning the degree of anharmonicity are made beyond specifying an interatomic potential. We calculate phonon properties pertinent to thermal transport in graphene. Specifically, we demonstrate the calculation of phonon dispersion relations and group velocities over the entire Brillouin Zone, as well as the branch-dependent contribution to specific heat capacity and ballistic thermal conductance. We highlight the capabilities of this technique to lend fundamental insight into the anharmonic characteristics of phonon-mediated transport. Finally, we discuss how anharmonic phonon dispersion relations may be used to evaluate the differences in phonon properties between various interatomic potentials commonly used in the simulation of phonon-mediated thermal transport.

Copyright © 2012 by ASME



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