Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon
Abstract
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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Additional details
- Eprint ID
- 29507
- Resolver ID
- CaltechAUTHORS:20120228-132451632
- DE-FC52-08NA28613
- Department of Energy National (DOE) Nuclear Security Administration
- Created
-
2012-02-28Created from EPrint's datestamp field
- Updated
-
2021-11-09Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1012