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Numerical Calculation for Phonon Properties of a Nano-Porous Si

[+] Author Affiliations
Koji Miyazaki, Daisuke Nagai, Yohei Kido

Kyushu Institute of Technology, Kitakyushu, Fukuoka, Japan

Hiroshi Tsukamoto

Kitakyushu National College of Technology, Kitakyushu, Fukuoka, Japan

Paper No. InterPACK2009-89118, pp. 557-561; 5 pages
  • ASME 2009 InterPACK Conference collocated with the ASME 2009 Summer Heat Transfer Conference and the ASME 2009 3rd International Conference on Energy Sustainability
  • ASME 2009 InterPACK Conference, Volume 1
  • San Francisco, California, USA, July 19–23, 2009
  • Conference Sponsors: Electronic and Photonic Packaging Division
  • ISBN: 978-0-7918-4359-8 | eISBN: 978-0-7918-3851-8
  • Copyright © 2009 by ASME


We carried out molecular dynamics simulations (MD) of heat conduction in Si with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. The temperature is kept constant at 300K by velocity scaling. Periodic boundary conditions are applied in the x, y and z directions. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon group velocity is calculated from the slope of the dispersion curve. The velocity is reduced by nano-holes, even if those are random. Phonon mean free path can be evaluated from the width of dispersion curve, and the long waves are clearly scattered by nano-holes. Phonon density of states (DOS) is also calculated by the Fourier transform of a velocity correlation. The DOS of Si with periodic nano-holes are slightly smaller than that of a single crystal Si. In other words, the specific heat is reduced by periodic nano-holes due to the reduced phonon modes. We discuss the mechanism of the reduction of the thermal conductivity of nano-porous material on the atomic scale.

Copyright © 2009 by ASME
Topics: Phonons



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