Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.
نویسندگان
چکیده
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.
منابع مشابه
Multi-paradigm modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field
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 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...
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ورودعنوان ژورنال:
- Physical review letters
دوره 96 9 شماره
صفحات -
تاریخ انتشار 2006