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Published January 23, 2012 | Published + Supplemental Material
Journal Article Open

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon


It has long been observed that brittle fracture of materials can lead to emission of high energy electrons and UV photons, but an atomistic description of the origin of such processes has lacked. We report here on simulations using a first-principles-based electron force field methodology with effective core potentials to describe the nonadiabatic quantum dynamics during brittle fracture in silicon crystal. Our simulations replicate the correct response of the crack tip velocity to the threshold critical energy release rate, a feat that is inaccessible to quantum mechanics methods or conventional force-field-based molecular dynamics. We also describe the crack induced voltages, current bursts, and charge carrier production observed experimentally during fracture but not previously captured in simulations. We find that strain-induced surface rearrangements and local heating cause ionization of electrons at the fracture surfaces.

Additional Information

© 2012 American Physical Society. Received 6 July 2011; published 23 January 2012. The authors would like to thank Julius Su for useful discussions on the original eFF methodology and Markus Buehler for providing his ReaxFF results for the {111} crack simulations. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award No. DE-FC52-08NA28613.

Attached Files

Published - Theofanis2012p17254Phys_Rev_Lett.pdf

Supplemental Material - 100x011x01-1GvsV.pdf

Supplemental Material - ElecKineticEnergy.pdf

Supplemental Material - ElecRadialVelocity.pdf

Supplemental Material - ElecXVelocity.pdf

Supplemental Material - ElecYVelocity.pdf

Supplemental Material - ElecYield.pdf

Supplemental Material - ElecZVelocity.pdf

Supplemental Material - README.TXT

Supplemental Material - SupplementalInfo.bbl

Supplemental Material - SupplementalInfo.pdf

Supplemental Material - SupplementalInfo.tex

Supplemental Material - stress_xx_vs_r.pdf


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