Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field

Markus J. Buehler, Adri C.T. Van Duin, William A. Goddard

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

Abstract

We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for ∼3,000 atoms near the crack tip while the other 100,000 atoms of the model system are described with a simple nonreactive force field. The ReaxFF is completely derived from quantum mechanical calculations of simple silicon systems without any empirical parameters. Our results reproduce experimental observations of fracture in silicon including details of crack dynamics for loading in the [110] orientations, such as dynamical instabilities with increasing crack velocity. We also observe formation of secondary microcracks ahead of the moving mother crack. We conclude with a study of Si(bulk)-O2 systems, showing that Si becomes more brittle in oxygen environments, as known from experiment.

Original languageEnglish (US)
Title of host publicationMechanisms of Mechanical Deformation in Brittle Materials
PublisherMaterials Research Society
Pages48-53
Number of pages6
ISBN (Print)1558998594, 9781558998599
DOIs
StatePublished - 2005
Event2005 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 28 2005Dec 2 2005

Publication series

NameMaterials Research Society Symposium Proceedings
Volume904
ISSN (Print)0272-9172

Other

Other2005 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA
Period11/28/0512/2/05

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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