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Phys Rev Lett. 2006 Mar 10;96(9):095505. Epub 2006 Mar 10.

Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.

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Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Room 1-272, Cambridge, Massachusetts 02139, USA.


We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several thousand atoms near the crack tip, while more than 100,000 atoms are described with a nonreactive force field. 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 changes in crack dynamics for different crack orientations.

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