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Phonon Thermal Transport in Bulk and Nanostructured Materials From First Principles

[+] Author Affiliations
D. A. Broido

Boston College, Chestnut Hill, MA

Natalio Mingo

CEA - Grenoble, Grenoble, France

Derek Stewart

Cornell University, Ithaca, NY

Paper No. IMECE2008-67049, pp. 127-131; 5 pages
  • ASME 2008 International Mechanical Engineering Congress and Exposition
  • Volume 12: Mechanics of Solids, Structures and Fluids
  • Boston, Massachusetts, USA, October 31–November 6, 2008
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-4873-9 | eISBN: 978-0-7918-3840-2
  • Copyright © 2008 by ASME


Current theories of phonon thermal transport in nanomaterials are often based on highly parametrized approximations or on purely classical molecular dynamics calculations. We present a rigorous theoretical approach to accurately describe phonon thermal transport in bulk and nanostructured materials. This technique is based on Boltzmann and non-equilibrium Green’s function calculations of thermal transport, and employs ab-initio calculations of harmonic and anharmonic interatomic force constants using density functional perturbation theory. The approach has been applied to bulk semiconductors, where excellent agreement is obtained between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium without any adjustable parameters. In addition, ab initio calculations of phonon thermal conductance in carbon nanotubes with isolated Stone-Wales and substitutional defects are presented and discussed.

Copyright © 2008 by ASME



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