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Parallel Molecular Dynamics Code Validation Through Bulk Silicon Thermal Conductivity Calculations

[+] Author Affiliations
Carlos J. Gomes, Cristina H. Amon

Carnegie Mellon University, Pittsburgh, PA

Marcela Madrid

Pittsburgh Supercomputing Center, Pittsburgh, PA

Paper No. IMECE2003-42352, pp. 321-328; 8 pages
  • ASME 2003 International Mechanical Engineering Congress and Exposition
  • Electronic and Photonic Packaging, Electrical Systems and Photonic Design, and Nanotechnology
  • Washington, DC, USA, November 15–21, 2003
  • Conference Sponsors: Electronic and Photonic Packaging Division
  • ISBN: 0-7918-3714-9 | eISBN: 0-7918-4663-6, 0-7918-4664-4, 0-7918-4665-2
  • Copyright © 2003 by ASME


We have implemented a parallel molecular dynamics algorithm, which incorporates the Stillinger-Weber interatomic potential. The code was parallelized using a ghost cell atomic division approach, ensuring scaling with the number of processors and a significant increase in speed with respect to the serial version. The methodology is validated by computing the thermal conductivity and phonon frequency spectra of bulk silicon single crystals for different domain sizes at 1000K. The predicted thermal conductivities are consistent with the experimental value at that temperature. In addition, the phonon frequency spectra capture the properties expected from the dispersion relations for silicon.

Copyright © 2003 by ASME



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