Phase transformations, dislocations and hardening behavior in uniaxially compressed silicon nanospheres

L. M. Hale, X. Zhou, J. A. Zimmerman, N. R. Moody, R. Ballarini, W. W. Gerberich

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

Molecular dynamics has been used to simulate the uniaxial compression of single crystal silicon nanospheres using the Tersoff potential. The resulting yield behavior is shown to vary with changes in temperature, sphere size, and crystallographic orientation with respect to the loading direction. Only compression along the [1 0 0] crystallographic direction resulted in the formation of the β-Sn phase. A temperature dependent hardening response is observed in all orientations independent of the β-Sn phase transformation. Dislocation activity is detected at elevated temperatures in the largest sphere indicating a critical temperature and size for nucleation. Consequences of these dislocations to simulating strength properties at the nanoscale are discussed.

Original languageEnglish (US)
Pages (from-to)1651-1660
Number of pages10
JournalComputational Materials Science
Volume50
Issue number5
DOIs
StatePublished - Mar 1 2011

Keywords

  • Dislocations
  • Molecular dynamics
  • Nanostructure
  • Phase transformations
  • Silicon

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