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Thermal Conductivity of Crystalline Nanoporous Silicon Using Molecular Dynamics Simulations

[+] Author Affiliations
Jin Fang, Laurent Pilon

University of California, Los Angeles, Los Angeles, CA

Paper No. IMECE2011-64785, pp. 377-386; 10 pages
  • ASME 2011 International Mechanical Engineering Congress and Exposition
  • Volume 10: Heat and Mass Transport Processes, Parts A and B
  • Denver, Colorado, USA, November 11–17, 2011
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-5496-9
  • Copyright © 2011 by ASME


This study establishes that the effective thermal conductivity keff of crystalline nanoporous silicon is strongly affected not only by the porosity fv and the system’s length Lz but also by the pore interfacial area concentration Ai . The thermal conductivity of crystalline nanoporous silicon was predicted using non-equilibrium molecular dynamics (NEMD) simulations. The Stillinger-Weber potential for silicon was used to simulate the interatomic interactions. Spherical pores organized in a simple cubic lattice were introduced in a crystalline silicon matrix by removing atoms within selected regions of the simulation cell. Effects of the (i) system length ranging from 13 to 130 nm, (ii) pore diameter varying between 1.74 and 5.86 nm, and (iii) porosity ranging from 8% to 38%, on thermal conductivity were investigated. A physics-based model was also developed by combining kinetic theory and the coherent potential approximation. The effective thermal conductivity was proportional to (1 –1.5 fv ) and inversely proportional to the sum (Ai /4 +1 /Lz ). This model was in excellent agreement with the thermal conductivity of nanoporous silicon predicted by MD simulations for spherical pores (present study) as well as for cylindrical pores and vacancy defects reported in the literature. These results will be useful in designing nanostructured materials with desired thermal conductivity by tuning their morphology.

Copyright © 2011 by ASME



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