Finite temperature quasicontinuum method for thermal and mechanical analysis of silicon nanostructures

Z. Tang, H. Zhao, G. Li, Narayana R Aluru

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The quasicontinuum (QC) approach is extended for multiscale analysis of silicon nanostructures at finite temperature. In this approach the constitutive relation for the finite temperature solid systems under isothermal conditions is determined by using the Helmholtz free energy density of the representative atoms. The static part of the Helmholtz free energy density is obtained directly from the interatomic potential while the vibrational part is calculated by using quantum-mechanical lattice dynamics theory. Specifically, we investigate two quasiharmonic models, namely the local quasiharmonic model and the quasiharmonic model in the reciprocal space, to compute the vibrational free energy. Using the finite temperature QC method, we compute thermodynamic and elastic properties of Tersoff silicon. We also compute the mechanical response of silicon nanostructures for various external loads and the results are compared with molecular dynamics simulations.

Original languageEnglish (US)
Title of host publication2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
Pages625-628
Number of pages4
StatePublished - Dec 8 2006
Event2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings - Boston, MA, United States
Duration: May 7 2006May 11 2006

Publication series

Name2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
Volume1

Other

Other2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
CountryUnited States
CityBoston, MA
Period5/7/065/11/06

Keywords

  • Finite temperature
  • Multiscale method
  • Quasicontinuum method
  • Quasiharmonic
  • Silicon nanostructure

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Tang, Z., Zhao, H., Li, G., & Aluru, N. R. (2006). Finite temperature quasicontinuum method for thermal and mechanical analysis of silicon nanostructures. In 2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings (pp. 625-628). (2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings; Vol. 1).