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

Multiparadigm modeling of dynamical crack propagation in silicon using a 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 are described with a nonreactive force field. ReaxFF is completely derived from quantum mechanical calculati...

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Veröffentlicht in:Physical review letters 2006-03, Vol.96 (9), p.095505-095505, Article 095505
Hauptverfasser: Buehler, Markus J, van Duin, Adri C T, Goddard, 3rd, William A
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container_title Physical review letters
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creator Buehler, Markus J
van Duin, Adri C T
Goddard, 3rd, William A
description 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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title Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field
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