Quantization of crack speeds in dynamic fracture of silicon: Multiparadigm ReaxFF modeling

Harvey Tang, Janet Rye, Markus J. Buehler, Adri Van Duin, William A. Goddard

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

1 Scopus citations


We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for about 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. This model has been successfully used to study crack dynamics in silicon, capable of reproducing key experimental results such as orientation dependence of crack dynamics (Buehler et al., Phys. Rev. Lett., 2006). In this article, we focus on crack speeds as a function of loading and crack propagation mechanisms. We find that the steady state crack speed does not increase continuously with applied load, but instead jumps to a finite value immediately after the critical load, followed by a regime of slow increase. Our results quantitatively reproduce experimental observations of crack speeds during fracture in silicon along the (111) planes, confirming the existence of lattice trapping effects. We observe similar effects in the (110) crack direction.

Original languageEnglish (US)
Title of host publicationAmorphous and Polycrystalline Thin-Film Silicon Science and Technology - 2006
Number of pages6
StatePublished - 2007
Event2006 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 18 2006Apr 21 2006


Other2006 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials


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