Abstract

With classical molecular dynamics (MD) simulation, thermodynamical properties such as Helmholtz free energy and internal energy are calculated when the silicon crystal is subjected to a compression/tension and a shear deformation. In order to account for the quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by the corresponding energy deviation between the classical and quantum harmonic oscillators from the quasi-harmonic approximations. We calculate the variation of thermodynamical properties of bulk silicon with temperature and strain and compare them with results obtained by using the quasi-harmonic approximations in the reciprocal space.

Original languageEnglish (US)
Title of host publicationTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Pages651-654
Number of pages4
StatePublished - Oct 1 2008
Event2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, United States
Duration: Jun 1 2008Jun 5 2008

Publication series

NameTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Volume3

Other

Other2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
CountryUnited States
CityQuebec City, QC
Period6/1/086/5/08

Keywords

  • Molecular dynamics
  • Silicon
  • Strain effects
  • Thermodynamical properties

ASJC Scopus subject areas

  • Mechanical Engineering

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  • Cite this

    Zhao, H., & Aluru, N. R. (2008). Molecular dynamics study on thermodynamical properties of bulk silicon under strain. In Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008 (pp. 651-654). (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008; Vol. 3).