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.
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Ravi-Chandar K (1998) Int J Fracture 90:83
Griffith AA (1920) Phil Trans Roy Soc A221:163
Inglis CE (1913) Trans Int Naval Arch London V.LV:219
Lawn b In: Fracture of brittle solids, Cambridge Solid State Science Series, 2nd edn., p 33
Irwin GR (1957) J Appl Mech 24:361
Orowan E (1942) Repts Prog Phys 12:185
Barenblatt GI (1962) Adv Appl Mech 7:55
Rountree CL, Kalia RK, Lidorikis E, Nakano A, Van Brutzel L, Vashishta P (2002) Annu Rev Mater Res 32:377
Holland D, Marder M (1998) Phys Rev Lett 80:746
Swadener JG, Baskes MI, Nastasi M (2002) Phys Rev Lett 89:855031
Holian BL, Ravelo R (1995) Phys Rev B 51:11275
Abraham FF, Brodbeck D, Rafey RA, Rudge WE (1994) Phys Rev Lett 73:272
Abraham FF, Brodbeck D, Rudge WE, Xu X (1997) J Mech Phys Solids 45:1595
Nakano A, Kalia RK, Vasishta P (1995) Phys Rev Lett 75:3138
Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P (1997) Phys Rev Lett 78:2144
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. 117
Wiederhorn SM, Bolz LH (1970) J Amer Ceram Soc 53:543
Hull D (1997) J Mater Sci 31:1829
Dally JW (1979) Exptal Mech 19:749
Ma CC, Freund LB (1986) J Appl Mech 53:303
Hauch JA, Holland D, Marder M, Swinney HL (1999) Phys Rev Lett 82:3823
Gross SP, Fineberg J, Marder M, Mccormick WD, Swinney HL (1993) Phys Rev Lett 71:3162
Kalthoff JF (1985) Int J Fracture 27:277
Ravi-Chandar K, Knauss WG (1984) Int J Fracture 26:141
Soules TF, Busbey RF (1981) J Chem Phys 75:969
Ochoa R, Simmons JH (1985) J Non-Cryst Solids 75:413
Ochoa R, Swiler TP, Simmons JH (1991) J Non-Cryst Solids 128:57
Simmons JH, Swiler TP, Ochoa R (1991) J Non-Cryst Solids 134:179
Swiler TP, Simmons JH, Wright AC (1995) J Non-Cryst Solids 182:68
Guilloteau E, Charrue H, Creuzet F (1996) Europhys Lett 34:549
Celarie F, Prades S, Bonamy D, Ferrero L, Bouchaud E, Guillot C, Marliere C (2003) Phys Rev Lett 90:75504
Liebau F (1988) In: Devine RAB (ed) The physics and technology of amorphous SiO2. Plenum, New York, pp 15
Haile JM (1992) In: Molecular dynamics simulation: elementary methods. Wiley Inter-Science
West JK, Hench LL (1991) J Mater Sci 29:3601
Lindsay CG, White GS, Freiman SW, Wong-Ng W (1994) J Am Ceram Soc 77:2179
Wong-Ng W, White GS, Freiman SW (1992) J Am Ceram Soc 75:3097
Del Bene JE, Runge K, Bartlett RJ (2003) Comp Mat Sci 27:102
Kieffer J, Angell CA (1988) J Non-Cryst Solids 106:336
Muralidharan Krishna, Simmons JH, Deymier PA, Runge K (2005) J Non-Cryst Solids 351:1532
Huff NT, Demiralp E, Cagin T, Goddard WA III (1999) J Non-Cryst Solids 253:133
van Beest BWH, Kramer GJ, van Santeen RA (1990) Phys Rev Lett 64:1955; Modifications suggested by L. R. Corrales (private communication)
Ewald P (1921) Annln Phys 64:253
Hoover wg (1985) Phys Rev A 31:1695; S. Nosé (1984) Mol Phys 52:255
Tuckerman ME, Martyna GJ (2000) J Phys Chem B 104:159
Wright AC (1993) J Non-Cryst Solids 159:264
Allen MP, Tilldesley DJ (1999) In: Computer simulation of liquids. Oxford, UK
Proctor BA, Whitney I, Johnson JW (1967) Proc Roy Soc (London) 297A:534
France PW, Paradine MJ, Reeve MH, Newns GR (1980) J Mat Sci 15:825
Duncan WJ, France PW, Craig SP (1986) In: Strength of inorganic glasses. Plenum, New York, p 309
Katz JI (1998) J Appl Phys 84:1928
Bromley ST, Zwijnenburg MA, Maschmeyer Th (2003) Phys Rev Lett 90:35502
Ceresoli D, Bernasconi M, Iarlori S, Parrinello M, Tosatti E (2000) Phys Rev Lett 84:3887
Roder A, Kob W, Binder K (2001) J Chem Phys 114:7602
Ferrari AM, Garrone E, Spoto G, Ugliengo P, Zecchina A (1995) Surf Sci 323:151
Bunker BC, Haaland DM, Michalske TA, Smith WL (1981) Surf Sci 222:95
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This work was supported by the U.S. National Science Foundation under ITR award DMR-0325553.
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Muralidharan, K., Oh, KD., Deymier, P.A. et al. Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica. J Mater Sci 42, 4159–4169 (2007). https://doi.org/10.1007/s10853-007-1638-2
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DOI: https://doi.org/10.1007/s10853-007-1638-2