Atomistic Study of Crack-Tip Cleavage to Dislocation Emission Transition in Silicon Single Crystals

Dipanjan Sen, Christian Thaulow, Stella V. Schieffer, Alan Cohen, and Markus J. Buehler
Phys. Rev. Lett. 104, 235502 – Published 11 June 2010

Abstract

At low temperatures silicon is a brittle material that shatters catastrophically, whereas at elevated temperatures, the behavior of silicon changes drastically over a narrow temperature range and suddenly becomes ductile. This brittle-to-ductile transition has been observed in experimental studies, yet its fundamental mechanisms remain unknown. Here we report an atomistic-level study of a fundamental event in this transition, the change from brittle cleavage fracture to dislocation emission at crack tips, using the first principles based reactive force field. By solely raising the temperature, we observe an abrupt change from brittle cracking to dislocation emission from a crack within a 10K temperature interval.

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  • Received 7 February 2010

DOI:https://doi.org/10.1103/PhysRevLett.104.235502

©2010 American Physical Society

Authors & Affiliations

Dipanjan Sen1,2, Christian Thaulow2,3, Stella V. Schieffer2, Alan Cohen2,4, and Markus J. Buehler2,*

  • 1Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
  • 2Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Room 1-235A&B, Cambridge, Massachusetts 02139, USA
  • 3Department of Engineering Design and Materials, The Norwegian University of Science and Technology, NO-7491 Trondheim, Norway
  • 4Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA

  • *Corresponding author. mbuehler@MIT.EDU

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Vol. 104, Iss. 23 — 11 June 2010

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