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

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

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

1 Scopus citations

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)-O 2 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
Pages48-53
Number of pages6
Volume904
StatePublished - 2005
Event2005 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 28 2005Dec 2 2005

Other

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

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Cite this

Buehler, M. J., Van Duin, A., & Goddard, W. A. (2005). Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field. In Mechanisms of Mechanical Deformation in Brittle Materials (Vol. 904, pp. 48-53)