Abstract
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 100000 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.
Original language | English (US) |
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Article number | 095505 |
Journal | Physical review letters |
Volume | 96 |
Issue number | 9 |
DOIs | |
State | Published - 2006 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy