Skip to main content Accessibility help
×
Home

Threshold crack speed in dynamic fracture of silicon

  • Markus J. Buehler (a1), Harvey Tang (a2), Adri C.T. van Duin (a3) and William A. Goddard (a4)

Abstract

We report a study of dynamic cracking of a silicon single crystal in which the ReaxFF reactive force field is used for about 3,000 atoms near the crack tip while the other 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. This model has been successfully used to study crack dynamics in silicon, capable of reproducing key experimental results such as orientation dependence of crack dynamics (Buehler et al., Phys. Rev. Lett., 2006). Here we focus on crack speeds as a function of loading and crack propagation mechanisms. We find that the steady state crack speed does not increase continuously with applied load, but instead jumps to a finite value immediately after the critical load, followed by a regime of slow increase. Our results quantitatively reproduce experimental observations of crack speeds during fracture in silicon along the (111) planes, confirming the existence of lattice trapping effects. We find that the underlying reason for this behavior is formation of a 5-7-double ring defect at the tip of the crack, effectively hindering nucleation of the crack at the Griffith load. We develop a simple continuum model that explains the qualitative behavior of the fracture dynamics.

Copyright

References

Hide All
1. Deegan, R.D. et al. , Wavy and rough cracks in silicon. Phys. Rev. E, 2003. 67(6): p. 066209.
2. Cramer, T., Wanner, A., and Gumbsch, P., Energy dissipation and path instabilities in dynamic fracture of silicon single crystals. Phys. Rev. Lett., 2000. 85: p. 788791.
3. Cramer, T., Wanner, A., and Gumbsch, P., Crack Velocities during Dynamic Fracture of Glass and Single Crystalline Silicon. Phys. Status Solidi A, 1997. 164: p. R5.
4. Hauch, J.A. et al. , Dynamic fracture in Single Crystal Silicon. Phys. Rev. Lett., 1999. 82: p. 3823–2826.
5. Holland, D. and Marder, M., Ideal brittle fracture of silicon studied with molecular dynamics. Phys. Rev. Lett., 1998. 80(4): p. 746.
6. Abraham, F.F. et al. , Spanning the length scales in dynamic simulation. Computers in Physics, 1998. 12(6): p. 538546.10.1063/1.168756
7. Bailey, N.P. and Sethna, J.P., Macroscopic measure of the cohesive length scale: Fracture of notched single-crystal silicon. Phys. Rev. B, 2003. 68(20): p. 205204.
8. Bazant, M.Z., Kaxiras, E., and Justo, J.F., Environment-Dependent Interatomic Potential for bulk silicon. Physical Review B-Condensed Matter, 1997. 56: p. 8542.
9. Swadener, J.G., Baskes, M.I., and Nastasi, M., Molecular Dynamics Simulation of Brittle Fracture in Silicon. Phys. Rev. Lett., 2002. 89(8): p. 085503.10.1103/PhysRevLett.89.085503
10. Tersoff, J., Empirical interatomic potentials for carbon, with applications to amorphous carbon. Phys. Rev. Lett., 1988. 61(25): p. 28792883.
11. Stillinger, F. and Weber, T.A., Computer-simulation of local order in condensed phases of silicon. Phys. Rev. B, 1985. 31(8): p. 52625271.10.1103/PhysRevB.31.5262
12. Duin, A.C.T.v. et al. , ReaxFF: A Reactive Force Field for Hydrocarbons. J. Phys. Chem. A, 2001. 105: p. 93969409.
13. Duin, A.C.T.v. et al. , ReaxFF SiO: Reactive Force Field for Silicon and Silicon Oxide Systems. J. Phys. Chem. A, 2003. 107: p. 38033811.10.1021/jp0276303
14. Buehler, M.J., Duin, A.C.T.v., and Goddard, W.A., Multi-paradigm modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field. Phys. Rev. Lett., 2006. 96(9): p. 095505.
15. Bernstein, N. and Hess, D.W., Lattice trapping barriers to brittle fracture. Physical Review Letters, 2003. 91(2).10.1103/PhysRevLett.91.025501
16. Parker, S.G., Johnson, C.R., and Beazley, D., Computational steering software systems and strategies. IEEE Computational Science and Engineering, 1997. 4(4): p. 50599.
17. Abraham, F.F. et al. , Simulating materials failure by using up to one billion atoms and the world's fastest computer: Work-hardening. P. Natl. Acad. Sci. USA, 2002. 99(9): p. 57835787.
18. Freund, L.B., Dynamic Fracture Mechanics. 1990: Cambridge University Press, ISBN 0–521-30330–3.
19. Anderson, T.L., Fracture mechanics: Fundamentals and applications. 1991: CRC Press.

Keywords

Threshold crack speed in dynamic fracture of silicon

  • Markus J. Buehler (a1), Harvey Tang (a2), Adri C.T. van Duin (a3) and William A. Goddard (a4)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed