Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum

Journal of the Mechanics and Physics of Solids

Volumn 54, Issue 9, 2006, Pages 1899-1928

  Yamakov, V ^a   Saether, E ^b   Phillips, D R ^c   Glaessgen, E H ^b  

^a NATIONAL INSTITUTE OF AEROSPACE   (United States)

^b NASA LANGLEY RESEARCH CENTER   (United States)

^c LOCKHEED MARTIN   (United States)

Author keywords

Cohesive zone model; Crack tip plasticity; Grain boundary decohesion; Intergranular fracture; Molecular dynamics simulation

Indexed keywords

BOUNDARY CONDITIONS; BRITTLE FRACTURE; COMPUTER SIMULATION; CRACK PROPAGATION; DEFORMATION; DISLOCATIONS (CRYSTALS); FRACTURE; GRAIN BOUNDARIES; MOLECULAR DYNAMICS;

COHESIVE ZONE MODEL; CRACK-TIP PLASTICITY; ELASTIC SOLUTION; GRAIN BOUNDARY DECOHESION; INTERGRANULAR FRACTURE; MICROSCALE PROBLEMS; MOLECULAR-DYNAMICS SIMULATION; TILT GRAIN;

ALUMINUM;

EID: 33745163522     PISSN: 00225096     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmps.2006.03.004     Document Type: Article

References (54)

1. ABAQUS/Standard User's Manual, 2004. Hibbitt, Karlsson, and Sorensen, Inc.
2. Abraham F.F. The atomic dynamics of fracture. J. Mech. Phys. Solids 49 (2001) 2095-2111
3. Abraham F.F., Brodbeck D., Rafey R.A., and Rudge W.E. Instability dynamics of fracture: a computer simulation investigation. Phys. Rev. Lett. 73 (1994) 272-275
4. Barber M., Donley J., and Langer J.S. Steady-state propagation of a crack in a viscoelastic strip. Phys. Rev. A 40 (1989) 366-376
5. Camacho G.T., and Ortiz M. Computational modeling of impact damage in brittle materials. Int. J. Solids Struct. 33 (1996) 2899-2938
6. Chen Q., Huamg Y., Quiao L., and Chu W. Failure modes after exhaustion of dislocation glide ability in thin crystals. Sci. China (Series E) 42 (1999) 1-9
7. Ching E.S.C. Dynamic stresses at a moving crack tip in a model of fracture propagation. Phys. Rev. E 49 (1994) 3382-3388
8. Clarke A.S., and Jonsson H. Structural changes accompanying densification of random hard-sphere packings. Phys. Rev. E 47 (1993) 3975-3984
9. Cleri F., Phillpot S.R., and Wolf D. Atomistic simulations of intergranular fracture in symmetric-tilt grain boundaries. Interf. Sci. 7 (1999) 45-55
10. Cormier J., Rickman J.M., and Delph T.J. Stress calculation in atomistic simulations of perfect and imperfect solids. J. Appl. Phys. 89 (2001) 99-104
11. Costanzo F., and Allen D.H. A continuum thermodynamic analysis of cohesive zone models. Int. J. Sci. Eng. 33 (1995) 2197-2219
12. Dahmen U., Hetherington J.D., O'Keefe M.A., Westmacott K.H., Mills M.J., Daw M.S., and Vitek V. Atomic structure of a Σ99 grain boundary in Al: a comparison between atomic-resolution observation and pair-potential and embedded-atom simulations. Philos. Mag. Lett. 62 (1990) 327-335
13. Dávila, C.G., 2001. Mixed-mode decohesion elements for analysis of progressive delamination. 42nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference and Exhibit, Seattle, WA 16-19 April 2001, article: AIAA-01-1486.
14. Farkas D. Bulk and intergranular fracture behavior of NiAl. Philos. Mag. A 80 (2000) 1425-1444
15. Farkas D. Fracture mechanisms of symmetrical tilt grain boundaries. Philos. Mag. Lett. 80 (2000) 229-237
16. Farkas D., Duranduru M., Curtin W.A., and Ribens C. Multiple-dislocation emission from the crack tip in the ductile fracture of Al. Philos. Mag. A 81 (2001) 1241-1255
17. Gall K., Horstemeyer M.F., Van Schilfgaarde M., and Baskes M.I. Atomistic simulations on the tensile debonding of an aluminum-silicon interface. J. Mech. Phys. Solids 48 (2000) 2183-2212
18. Gao H. A theory of local limiting speed in dynamic fracture. J. Mech. Phys. Solids 44 (1996) 1453-1474
19. Gumbsch P., Zhou S.J., and Holian B.L. Molecular dynamics investigation of dynamic crack stability. Phys. Rev. B 55 (1997) 3445-3455
20. Hai S., and Tadmor E.B. Deformation twinning at aluminum crack tips. Acta Mater. 51 (2003) 117-131
21. Honeycutt J.D., and Andersen H.C. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem. 91 (1987) 4950-4963
22. Iesulauro E., Ingraffea A.R., Arwade S., and Wawrzynek P.A. Simulation of grain boundary decohesion and crack initiation in aluminum microstructure models. In: Reuter W.G., and Piascik R.S. (Eds). Fatigue and Fracture Mechanics: 33rd Volume, ASTM STP 1417 (2002), American Society for Testing and Materials, West Conshohocken, PA
23. Klein P., and Gao H. Crack nucleation and growth as strain localization in a virtual-bond continuum. Eng. Fract. Mech. 61 (1998) 21-48
24. Komanduri R., Chandrasekaran N., and Raff L.M. Molecular dynamics (MD) simulation of uniaxial tension of some single-crystal cubic metals at nanolevel. Int. J. Mech. Sci. 43 (2001) 2237-2260
25. Langer J.S. Models of crack propagation. Phys. Rev. A 46 (1992) 3123-3131
26. Langer J.S. Dynamic model of onset and propagation of fracture. Phys. Rev. Lett. 70 (1993) 3592-3594
27. Langer J.S., and Nakanishi H. Models of crack propagation. II. Two-dimensional model with dissipation on the fracture surface. Phys. Rev. E 48 (1993) 439-448
28. Lutsko J.F. Stress and elastic constants in anisotropic solids: molecular dynamics techniques. J. Appl. Phys. 64 (1988) 1152-1154
29. Mishin Y., Farkas D., Mehl M.J., and Papaconstantopoulos D.A. Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Phys. Rev. B 59 (1999) 3393-3407
30. Nguyen O., and Ortiz M. Coarse-graining and renormalization of atomistic binding relations and universal macroscopic cohesive behavior. J. Mech. Phys. Solids 50 (2002) 1727-1741
31. Nose S. A unified formulation of the constant temperature molecular dynamics method. J. Chem. Phys. 81 (1984) 511-519
32. Parrinello M., and Rahman A. Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appl. Phys. 52 (1981) 7182-7190
33. Pond R.C., and Garcia-Garcia L.M.F. Deformation twinning in Al. Inst. Phys. Conf. Ser. 61 (1982) 495-498
34. Raynolds J.E., Smith J.R., Zhao G.-L., and Srolovitz D.J. Adhesion in NiAl-Cr from first principles. Phys. Rev. B 53 (1996) 13883-13890
35. Rice J.R. Dislocation nucleation from a crack tip: an analysis based on the Peierls concept. J. Mech. Phys. Solids 40 (1992) 239-271
36. Schiotz J., Vegge T., Di Tolla F.D., and Jacobsen K.W. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B 60 (1999) 11971-11983
37. Spearot D., Jacob K.I., and McDowell D.L. Non-local separation constitutive laws for interfaces and their relation to nanoscale simulations. Mech. Mater. 36 (2004) 825-847
38. Tadmor E.B., and Hai S. A Peierls criterion for the onset of deformation twinning at a crack tip. J. Mech. Phys. Solids 51 (2003) 765-793
39. Tvergaard V., and Hutchinson J.W. The relation between crack growth resistance and fracture process parameters in elastic-plastic solids. J. Mech. Phys. Solids 40 (1992) 1377-1397
40. Tvergaard V., and Hutchinson J.W. Effectt of strain-dependent cohesive zone model on predictions of crack growth resistance. Int. J. Solids Struct. 33 (1996) 3297-3308
41. Van der Ven A., and Ceder G. The thermodynamics of decohesion. Acta Mater. 52 (2004) 1223-1235
42. Weertman J., and Weertman J.R. Elemantary Dislocation Theory (1992), Oxford University Press, New York
43. Wei Y.J., and Anand L. Grain-boundary sliding and separation in polycrystalline metals: application to nanocrystalline fcc metals. J. Mech. Phys. Solids 52 (2004) 2587-2616
44. Wolf D. Correlation between structure, energy, and ideal cleavage fracture for symmetrical grain boundaries in fcc metals. J. Mater. Res. 5 (1990) 1708-1730
45. Wolf D., and Jaszczak J.A. Tailored elastic behavior of multilayers through controlled interface structure. J. Comp. Aided Mater. Design 1 (1993) 111-148
46. Wortman J.J., and Evans R.A. Young's modulus, and Poisson's ratio in silicon and germanium. J. Appl. Phys. 36 (1965) 153-156
47. Yamakov V., Wolf D., Salazar M., Phillpot S.R., and Gleiter H. Length-scale effects in the nucleation of extended lattice dislocations in nanocrystalline Al by molecular-dynamics simulation. Acta Mater. 49 (2001) 2713-2722
48. Yamakov V., Wolf D., Phillpot S.R., Mukherjee A.K., and Gleiter H. Dislocation processes in the deformation of nanocrystalline Al by molecular-dynamics simulation. Nature Mater. 1 (2002) 45-48
49. Yamakov V., Wolf D., Phillpot S.R., and Gleiter H. Dislocation-dislocation and dislocation-twin reactions in nanocrystalline Al by molecular-dynamics simulation. Acta Mater. 51 (2003) 4135-4147
50. Yamakov V., Wolf D., Phillpot S.R., Mukherjee A.K., and Gleiter H. Deformation mechanism crossover and mechanical behavior in nanocrystalline materials. Philos. Mag. Lett. 83 (2003) 385-393
51. Yamakov V., Saether E., Phillips D.R., and Glaessgen E.H. Dynamic instability in intergranular fracture. Phys. Rev. Lett. 95 (2005) 015502-015514
52. Zavattieri P.D., and Espinosa H.D. An examination of the competition between bulk behavior and interfacial behavior of ceramics subjected to dynamic pressure-shear loading. J. Mech. Phys. Solids 51 (2003) 607-635
53. Zavattieri P.D., Raghuram P.V., and Espinosa H.D. A computational model of ceramic microstructures subjected to multi-axial dynamic loading. J. Mech. Phys. Solids 49 (2001) 27-68
54. Zimmerman, J.A., Jones, R.E., Klein, P.A., Bammann, D.J., Webb III, E.B., Hoyt, J.J., 2002. Continuum definitions for stress in atomistic simulation, SAND Report, Sandia National Laboratory, SAND2002-8608.