Advertisement

Journal of Materials Science

, Volume 42, Issue 12, pp 4159–4169 | Cite as

Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica

  • Krishna MuralidharanEmail author
  • Ki-Dong Oh
  • P. A. Deymier
  • K. Runge
  • J. H. Simmons
Article

Abstract

We have examined the atomic dynamics of the brittle fracture process in amorphous silica using molecular dynamics. Under strain, extensive atomic restructuring occur in the vicinity of voids leading to the formation of 2-membered (2-M) silica rings that are much different than the open network structure of the bulk. The sequence of events that lead to the formation of the 2-M rings was characterized by examining the change in local coordination of atoms.

Keywords

Molecular Dynamic Simulation Brittle Fracture Silicon Atom Silica Glass Critical Void 

Notes

Acknowledgement

This work was supported by the U.S. National Science Foundation under ITR award DMR-0325553.

References

  1. 1.
    Ravi-Chandar K (1998) Int J Fracture 90:83CrossRefGoogle Scholar
  2. 2.
    Griffith AA (1920) Phil Trans Roy Soc A221:163Google Scholar
  3. 3.
    Inglis CE (1913) Trans Int Naval Arch London V.LV:219Google Scholar
  4. 4.
    Lawn b In: Fracture of brittle solids, Cambridge Solid State Science Series, 2nd edn., p 33Google Scholar
  5. 5.
    Irwin GR (1957) J Appl Mech 24:361Google Scholar
  6. 6.
    Orowan E (1942) Repts Prog Phys 12:185CrossRefGoogle Scholar
  7. 7.
    Barenblatt GI (1962) Adv Appl Mech 7:55CrossRefGoogle Scholar
  8. 8.
    Rountree CL, Kalia RK, Lidorikis E, Nakano A, Van Brutzel L, Vashishta P (2002) Annu Rev Mater Res 32:377CrossRefGoogle Scholar
  9. 9.
    Holland D, Marder M (1998) Phys Rev Lett 80:746CrossRefGoogle Scholar
  10. 10.
    Swadener JG, Baskes MI, Nastasi M (2002) Phys Rev Lett 89:855031CrossRefGoogle Scholar
  11. 11.
    Holian BL, Ravelo R (1995) Phys Rev B 51:11275CrossRefGoogle Scholar
  12. 12.
    Abraham FF, Brodbeck D, Rafey RA, Rudge WE (1994) Phys Rev Lett 73:272CrossRefGoogle Scholar
  13. 13.
    Abraham FF, Brodbeck D, Rudge WE, Xu X (1997) J Mech Phys Solids 45:1595CrossRefGoogle Scholar
  14. 14.
    Nakano A, Kalia RK, Vasishta P (1995) Phys Rev Lett 75:3138CrossRefGoogle Scholar
  15. 15.
    Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P (1997) Phys Rev Lett 78:2144CrossRefGoogle Scholar
  16. 16.
    Van Brutzel l, Rountree CL, Kalia RK, Nakano A, Vashishta P (2002) In: Materials research society symposium proceedings April 2002, MRS, 2002, Vol. 703 p. 117Google Scholar
  17. 17.
    Wiederhorn SM, Bolz LH (1970) J Amer Ceram Soc 53:543CrossRefGoogle Scholar
  18. 18.
    Hull D (1997) J Mater Sci 31:1829CrossRefGoogle Scholar
  19. 19.
    Dally JW (1979) Exptal Mech 19:749Google Scholar
  20. 20.
    Ma CC, Freund LB (1986) J Appl Mech 53:303CrossRefGoogle Scholar
  21. 21.
    Hauch JA, Holland D, Marder M, Swinney HL (1999) Phys Rev Lett 82:3823CrossRefGoogle Scholar
  22. 22.
    Gross SP, Fineberg J, Marder M, Mccormick WD, Swinney HL (1993) Phys Rev Lett 71:3162CrossRefGoogle Scholar
  23. 23.
    Kalthoff JF (1985) Int J Fracture 27:277CrossRefGoogle Scholar
  24. 24.
    Ravi-Chandar K, Knauss WG (1984) Int J Fracture 26:141CrossRefGoogle Scholar
  25. 25.
    Soules TF, Busbey RF (1981) J Chem Phys 75:969CrossRefGoogle Scholar
  26. 26.
    Ochoa R, Simmons JH (1985) J Non-Cryst Solids 75:413CrossRefGoogle Scholar
  27. 27.
    Ochoa R, Swiler TP, Simmons JH (1991) J Non-Cryst Solids 128:57CrossRefGoogle Scholar
  28. 28.
    Simmons JH, Swiler TP, Ochoa R (1991) J Non-Cryst Solids 134:179CrossRefGoogle Scholar
  29. 29.
    Swiler TP, Simmons JH, Wright AC (1995) J Non-Cryst Solids 182:68CrossRefGoogle Scholar
  30. 30.
    Guilloteau E, Charrue H, Creuzet F (1996) Europhys Lett 34:549CrossRefGoogle Scholar
  31. 31.
    Celarie F, Prades S, Bonamy D, Ferrero L, Bouchaud E, Guillot C, Marliere C (2003) Phys Rev Lett 90:75504CrossRefGoogle Scholar
  32. 32.
    Liebau F (1988) In: Devine RAB (ed) The physics and technology of amorphous SiO2. Plenum, New York, pp 15Google Scholar
  33. 33.
    Haile JM (1992) In: Molecular dynamics simulation: elementary methods. Wiley Inter-ScienceGoogle Scholar
  34. 34.
    West JK, Hench LL (1991) J Mater Sci 29:3601CrossRefGoogle Scholar
  35. 35.
    Lindsay CG, White GS, Freiman SW, Wong-Ng W (1994) J Am Ceram Soc 77:2179CrossRefGoogle Scholar
  36. 36.
    Wong-Ng W, White GS, Freiman SW (1992) J Am Ceram Soc 75:3097CrossRefGoogle Scholar
  37. 37.
    Del Bene JE, Runge K, Bartlett RJ (2003) Comp Mat Sci 27:102CrossRefGoogle Scholar
  38. 38.
    Kieffer J, Angell CA (1988) J Non-Cryst Solids 106:336CrossRefGoogle Scholar
  39. 39.
    Muralidharan Krishna, Simmons JH, Deymier PA, Runge K (2005) J Non-Cryst Solids 351:1532CrossRefGoogle Scholar
  40. 40.
    Huff NT, Demiralp E, Cagin T, Goddard WA III (1999) J Non-Cryst Solids 253:133CrossRefGoogle Scholar
  41. 41.
    van Beest BWH, Kramer GJ, van Santeen RA (1990) Phys Rev Lett 64:1955; Modifications suggested by L. R. Corrales (private communication)Google Scholar
  42. 42.
    Ewald P (1921) Annln Phys 64:253CrossRefGoogle Scholar
  43. 43.
    Hoover wg (1985) Phys Rev A 31:1695; S. Nosé (1984) Mol Phys 52:255Google Scholar
  44. 44.
    Tuckerman ME, Martyna GJ (2000) J Phys Chem B 104:159CrossRefGoogle Scholar
  45. 45.
    Wright AC (1993) J Non-Cryst Solids 159:264CrossRefGoogle Scholar
  46. 46.
    Allen MP, Tilldesley DJ (1999) In: Computer simulation of liquids. Oxford, UKGoogle Scholar
  47. 47.
    Proctor BA, Whitney I, Johnson JW (1967) Proc Roy Soc (London) 297A:534Google Scholar
  48. 48.
    France PW, Paradine MJ, Reeve MH, Newns GR (1980) J Mat Sci 15:825CrossRefGoogle Scholar
  49. 49.
    Duncan WJ, France PW, Craig SP (1986) In: Strength of inorganic glasses. Plenum, New York, p 309Google Scholar
  50. 50.
    Katz JI (1998) J Appl Phys 84:1928CrossRefGoogle Scholar
  51. 51.
    Bromley ST, Zwijnenburg MA, Maschmeyer Th (2003) Phys Rev Lett 90:35502CrossRefGoogle Scholar
  52. 52.
    Ceresoli D, Bernasconi M, Iarlori S, Parrinello M, Tosatti E (2000) Phys Rev Lett 84:3887CrossRefGoogle Scholar
  53. 53.
    Roder A, Kob W, Binder K (2001) J Chem Phys 114:7602CrossRefGoogle Scholar
  54. 54.
    Ferrari AM, Garrone E, Spoto G, Ugliengo P, Zecchina A (1995) Surf Sci 323:151CrossRefGoogle Scholar
  55. 55.
    Bunker BC, Haaland DM, Michalske TA, Smith WL (1981) Surf Sci 222:95CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  • Krishna Muralidharan
    • 1
    • 2
    Email author
  • Ki-Dong Oh
    • 1
  • P. A. Deymier
    • 1
  • K. Runge
    • 2
  • J. H. Simmons
    • 1
  1. 1.Department of Materials Science and EngineeringUniversity of ArizonaTucsonUSA
  2. 2.Quantum Theory ProjectUniversity of FloridaGainesvilleUSA

Personalised recommendations