Testing continuum concepts for hydrogen embrittlement in metals using atomistics

Modelling and Simulation in Materials Science and Engineering

Volumn 18, Issue 4, 2010, Pages

  Song, J ^a   Soare, M ^a   Curtin, W A ^a  

^a Brown University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MODELS; ATOMISTICS; BRITTLE-DUCTILE TRANSITION; CONTINUUM MODEL; CRACK TIP PLASTICITY; CRITICAL STRESS; DISLOCATION EMISSIONS; EMISSION PROCESS; GENERALIZED STACKING FAULT ENERGIES; H SYSTEMS; METALLIC SYSTEMS; SURFACE ENERGIES; TOUGHENING MECHANISMS;

CONTINUUM MECHANICS; CRACK TIPS; STACKING FAULTS; SURFACE CHEMISTRY; SURFACE TENSION;

HYDROGEN EMBRITTLEMENT;

EID: 77951636029     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/18/4/045003     Document Type: Article

References (94)

1. Hirth J P 1980 Institute of Metals Lecture the Metallurgical-Society-of- AIME Effects of hydrogen on the properties of iron and steel Metall. Trans. A-Phys. Metall. Mater. Sci. 11 861-90
2. Alefeld G and Volkl J 1978 Hydrogen in Metals I and II vol 28 and 29 (Heidelberg: Springer)
3. Wipf H (ed) 1997 Hydrogen in Metals III: Properties and Applications vol 73 (New York: Springer)
4. Oriani R A 1993 The physical and metallurgical aspects of hydrogen in metals ICCF4, 4th Int. Conf. on Cold Fusion (Lahina, Maui, USA)
5. Myers S M, et al. 1992 Hydrogen interactions with defects in crystalline solids Rev. Mod. Phys. 64 559-617
6. Fukai Y 1993 The Metal-Hydrogen System: Basic Bulk Properties (New York: Springer)
7. Troiano A R 1960 The role of hydrogen and other interstitials in the mechanical behavior of metals Trans. ASM 52 54-80
8. Gerberich W W, Marsh P, Hoehn J, Venkateraman S and Huang H 1993 Proc. Int. Conf. on Corrosion-Deformation Interactions (Nice, France) ed T Magnin and J M Gras p 633
9. Birnbaum H K and Sofronis P 1994 Hydrogen-enhanced localized plasticity-a mechanism for hydrogen-related fracture Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 176 191-202
10. Beacham C D 1972 A new model for hydrogen-assisted cracking (hydrogen 'embrittlement') Metall. Mater. Trans. B 3 437
11. Robertson I M 2001 The effect of hydrogen on dislocation dynamics Eng. Fract. Mech. 68 671-92
12. Cottrell A H and Bilby B A 1949 Dislocation theory of yielding and strain ageing of iron Proc. Phys. Soc. A 62
13. Lynch S P 1979 Hydrogen embrittlement and liquid-metal embrittlement in nickel single-crystals Scr. Metall. Mater. 13 1051-6
14. Lynch S P 1986 A fractographic study of hydrogen-assisted cracking and liquid-metal embrittlement in nickel J. Mater. Sci. 21 692-704
15. Vehoff H and Rothe W 1983 Overview 30. Gaseous-hydrogen embrittlement in FeSi-single and Ni-single crystals Acta Metall. 31 1781-93 (Pubitemid 14489360)
16. Eastman J, Matsumoto T, Narita N and Birnbaum H K 1980 Hydrogen effects on deformation of nickel JOM J. Miner. Met. Mater. Soc. 32 68-72
17. Lufrano J, Sofronis P and Birnbaum H K 1996 Modeling of hydrogen transport and elastically accommodated hydride formation near a crack tip J. Mech. Phys. Solids 44 179-205 (Pubitemid 126343034)
18. Lufrano J, Sofronis P and Symons D 1998 Hydrogen transport and large strain elastoplasticity near a notch in alloy X-750 Eng. Fract. Mech. 59 827-45 (Pubitemid 128717320)
19. Kimura A and Birnbaum H K 1988 Hydrogen induced grain-boundary fracture in high-purity nickel and Its alloys-Enhanced hydrogen diffusion along grain-boundaries Acta Metall. Mater. 36 757-66 (Pubitemid 18591390)
20. Boniszewski T and Smith G C 1963 The influence of hydrogen on the plastic deformation ductility, and fracture of nickel in tension Acta Metall. Mater. 11 165
21. Moody N R, Robinson S L and Garrison W M 1990 Hydrogen effects on the properties and fracture modes of iron-based alloys Res. Mech. 30 143-206
22. Robinson S L, Moody N R, Costa J C, Pontau A E and Gerberich W W 1990 Hydrogen Isotope Concentration Enhancements at a Blunt Notch Scr. Metall. Mater. 24 111-5
23. Moody N R, Robinson S L and Perra M W 1991 Internal hydrogen effects on thresholds for crack-growth in the iron-based superalloy IN903 Eng. Fract. Mech. 39 941-54
24. Moody N R, Perra M W and Robinson S L 1988 Hydrogen pressure and crack tip stress effects on slow crack-growth thresholds in an iron-based superalloy Scr. Metall. 22 1261-6
25. Moody N R, Robinson S L and Perra M W 1988 Internal hydrogen-induced crack-growth of an Fe-Ni-Co superalloy J. Met. 40 6
26. Gerberich W W and Wright A G 1981 Environmental degradation of engineering materials in hydrogen NASA-NACE ed M R Lothan, et al. (Laboratory for the Study of Environmental Degradation of Engineering Materials, Blacksburg, VA) p 181
27. Rice J R 1976 Effect of Hydrogen on Behavior of Materials ed A W Thompson and I M Bernstein (Warrendale, PA: Metallurgical Society of AIME) pp 455-66
28. Xu Y and Bassani J L 1999 A steady-state model for diffusion-controlled fracture Mater. Sci. Eng. A-Struct. Mater. Proper. Microstruct. Process. 260 48-54 (Pubitemid 129506443)
29. Daw M S, Baskes M I, Bisson C L and Wolfer W G 1986 Modeling environmental effects on crack growth processes TMS-AIME ed R H Jones and W W Gerberich (Warrendale, PA: Minerals, Metals and Materials Society) p 99
30. Wolfer W G and Baskes M I 1985 Interstitial solute trapping by edge dislocations Acta Metall. 33 2005-11
31. Rice J R and Wang J S 1989 Embrittlement of interfaces by solute segregation Mater. Sci. Eng. A-Struct. 107 23-40
32. Jiang D E and Carter E A 2004 First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals Acta Mater. 52 4801-7
33. Van der Ven A and Ceder G 2004 The thermodynamics of decohesion Acta Mater. 52 1223-35
34. Geng W T, Freeman A J, Wu R, Geller C B and Raynolds J E 1999 Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a sigma 5 nickel grain boundary Phys. Rev. B 60 7149-55
35. Geng W T, Freeman A J, Olson G B, Tateyama Y and Ohno T 2005 Hydrogen-promoted grain boundary embrittlement and vacancy activity in metals: insights from ab initio total energy calculations Mater. Trans. 46 756-60 (Pubitemid 40859857)
36. Wang X G and Smith J R 2001 Copper/diamond adhesion and hydrogen termination Phys. Rev. Lett. 18 186103
37. 3/Cu interfacial structure and adhesion Phys. Rev. B 66 073411
38. Wang X G, Smith J R and Scheffler M 2003 Adhesion of copper and alumina from first principles J. Am. Ceram. Soc. 86 696-700
39. Lii M J, Chen X F, Katz Y and Gerberich W W 1990 Dislocation modeling and acoustic-emission observation of alternating ductile/brittle events in Fe-3wt%Si crystals Acta Metall. Mater. 38 2435-53
40. Lii M and Gerberich W W 1988 The stress state close to a crack tip shielded by a dislocation array Scr. Metall. 22 1779-82
41. Hirsch P B, Roberts S G, Samuels J and Warren P D 1989 Dislocation dynamics and the brittle ductile transition in precracked silicon IOP Conf. Ser. 104 373-84
42. Ohr S M 1985 An Electron-microscope study of crack tip deformation and Its impact on the dislocation theory of fracture Mater. Sci. Eng. 72 1-35
43. Thomson R 1986 Dislocation Crack Interactions Scr. Metall. 20 1473-6
44. Shastry V and Anderson P M 1994 The effect of dislocation loop shape on emission from cracks Modelling Simul. Mater. Sci. Eng. 2 255-66
45. Rice J R 1992 Dislocation nucleation from a crack tip-an analysis based on the Peierls concept J. Mech. Phys. Solids 40 239-71
46. Rice J R and Beltz G E 1994 The activation-energy for dislocation nucleation at a crack J. Mech. Phys. Solids 42 333-60
47. Schoeck G and Puschl W 1991 The formation of dislocation loops at crack tips in 3 dimensions Phil. Mag. A 64 931-49 (Pubitemid 21708409)
48. Xu G, Argon A S and Ortiz M 1995 Nucleation of dislocations from crack tips under mixed-modes of loading-implications for brittle against ductile behavior of crystals Phil. Mag. A 72 415-51
49. Schoeck G 1991 Dislocation emission from crack tips Phil. Mag. A 63 111-20
50. Beltz G E and Rice J R 1992 Dislocation nucleation at metal ceramic interfaces Acta Metall. Mater. 40 S321-31
51. Hirsch P B, Roberts S G and Samuels J 1988 Dislocation mobility and crack tip plasticity at the ductile-brittle transition Rev. Phys. Appl. 23 409-18
52. Becquart C S, Clapp P C and Rifkin J A 1993 Molecular-dynamics simulation of tweed Structure and the omega-phase in Ni-Al Phys. Rev. B 48 6-13
53. Bulatov V V, Yip S and Argon A S 1995 Atomic modes of dislocation mobility in silicon Phil. Mag. A 72 453-96
54. Dienes G J and Paskin A 1987 Molecular dynamic simulations of crack-propagation J. Phys. Chem. Solids 48 1015-33
55. Hoagland R G, Daw M S, Foiles S M and Baskes M I 1990 An atomic model of crack tip deformation in aluminum using an embedded atom potential J. Mater. Res. 5 313-24
56. Kohlhoff S, Gumbsch P and Fischmeister H F 1991 Crack-propagation in bcc crystals studied with a combined finite-element and atomistic model Phil. Mag. A 64 851-78 (Pubitemid 21708413)
57. Zhou S J, Carlsson A E and Thomson R 1994 Crack blunting effects on dislocation emission from cracks Phys. Rev. Lett. 72 852-5 (Pubitemid 24975680)
58. Rice J R and Thomson R 1974 Ductile versus brittle behavior of crystals Phil. Mag. 29 73-97
59. Kelly A W, Tyson W R and Cottrell A H 1967 Ductile and brittle crystals Phil. Mag. 15 567
60. Shastry V and Anderson P M 1997 Interaction between emission and cleavage at crack tips Phil. Mag. A 75 771-89 (Pubitemid 127385545)
61. Gumbsch P and Beltz G E 1995 On the continuum versus atomistic descriptions of dislocation nucleation and cleavage in nickel Modelling Simul. Mater. Sci. Eng. 3 597-613
62. Hirsch P B, Roberts S G and Samuels J 1987 The dynamics of dislocation generation at crack tips and the ductile-brittle transition Scr. Metall. 21 1523-8 (Pubitemid 18517936)
63. Tammann G and Neubert F 1931 Z. Metallk. 23 280
64. Baukloh W and Stromburg F 1937 Uber die wasserstoffkrankheit einiger metalle Z. Metallk. 29 427
65. Smialowski M 1959 Chemistry and Industry (59) 1078
66. Thompson A W 1982 Hydrogen-assisted fracture in single-phase nickel-alloys Scr. Metall. Mater. 16 1189-92
67. Peremutter D D and Dodge B F 1956 Effects of hydrogen on properties of metals Indust. Eng. Chem. 48 885
68. Latanisi R M and Opperhau H 1974 Intergranular embrittlement of nickel by hydrogen-effect of grain-boundary segregation Metall. Trans. 5 483-92
69. Lassila D H and Birnbaum H K 1986 The effect of diffusive hydrogen segregation on fracture of polycrystalline nickel Acta Metall. Mater. 34 1237-43 (Pubitemid 16568935)
70. Eastman J, Matsumoto T, Narita N, Heubaum F and Birnbaum H K 1981 Hydrogen Effects in Metals ed I M Bernstein and A W Thompson (Warrendale, PA: Metallurgical Society of AIME) pp 397-409
71. Hinotani S, Ohmori Y and Terasaki F 1985 Effect of nickel on hydride formation and hydrogen embrittlement in Ni-Cr-Fe Alloys Mater. Sci. Eng. 74 119-31 (Pubitemid 16460166)
72. Vehoff H and Klameth H K 1985 Hydrogen embrittlement and trapping at crack tips in Ni-single crystals Acta Metall. Mater. 33 955-62 (Pubitemid 15565279)
73. Matsumoto T and Birnbaum H K 1979 Hydrogen Embrittlement of Ni JOM J. Miner. Met. Mater. Soc. 31 F3-F4
74. Angelo J E, Moody N R and Baskes M I 1995 Trapping of hydrogen to lattice-defects in nickel Modell. Simul. Mater. Sci. Eng. 3 289-307
75. Daw M S and Baskes M I 1987 NATO ASI Ser. E 130 196-218
76. Hoagland R G and Heinisch H L 1992 An Atomic simulation of the influence of hydrogen on the fracture-behavior of nickel J. Mater. Res. 7 2080-8
77. Daw M S, Baskes M I, Bisson C L and Wolfer W G 1986 Conference Modeling Environmental Effects on Crack Growth Processes ed R H Jones and W W Gerberich (Warrendale, PA: TMS-AIME) pp 99-124
78. Zhu Y T, Liao X Z and Wu X L 2008 Deformation twinning in bulk nanocrystalline metals: experimental observations JOM-Us 60 60-4
79. Kumar K S, Suresh S, Chisholm M F, Horton J A and Wang P 2003 Deformation of electrodeposited nanocrystalline nickel Acta Mater. 51 387-405
80. Warner D H, Curtin W A and Qu S 2007 Rate dependence of crack-tip processes predicts twinning trends in f.c.c. metals Nature Mater. 6 876-81 (Pubitemid 350050584)
81. Warner D H and Curtin W A 2009 Origins and implications of temperature-dependent activation energy barriers for dislocation nucleation in face-centered cubic metals Acta Mater. 57 4267-77
82. Sun Y M and Beltz G E 1994 Dislocation nucleation from a crack-tip-a formulation based on anisotropic elasticity J. Mech. Phys. Solids 42 1905-32
83. Zimmerman J A, Gao H J and Abraham F F 2000 Generalized stacking fault energies for embedded atom FCC metals Modelling Simul. Mater. Sci. Eng. 8 103-15
84. Van der Ven A and Ceder G 2003 Impurity-induced van der Waals transition during decohesion Phys. Rev. B 67 060101
85. Vitek V 1992 Structure of Dislocation cores in metallic materials and Its Impact on their plastic behavior Prog. Mater. Sci. 36 1-27
86. Miller R E and Tadmore E B 2010 Modelling Simul. Mater. Sci. Eng. submitted
87. Qu S, Shastry V, Curtin W A and Miller R E 2005 A finite-temperature dynamic coupled atomistic/discrete dislocation method Modelling Simul. Mater. Sci. Eng. 13 1101-18 (Pubitemid 41395432)
88. Foiles S M, Baskes M I and Daw M S 1986 Embedded-atom-method functions for the fcc Metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys Phys. Rev. B 33 7983-91
89. Daw M S and Baskes M I 1984 Embedded-atom method-derivation and application to impurities, surfaces, and other defects in metals Phys. Rev. B 29 6443-53
90. Swope W C, Andersen H C, Berens P H and Wilson K R 1982 A Computer-simulation method for the calculation of equilibrium-constants for the formation of physical clusters of molecules-application to small water clusters J. Chem. Phys. 76 637-49
91. Bechtle S, Kumar M, Somerday B P, Launey M E and Ritchie R O 2009 Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials Acta Mater. 57 4148-57
92. McMahon C J 2001 Hydrogen-induced intergranular fracture of steels Eng. Fract. Mech. 68 773-88
93. Cottrell A H and Bilby B A 1949 Dislocation theory of yielding and strain ageing of iron Proc. Phys. Soc. 62 49
94. Birnbaum H K 2003 Hydrogen effects on deformation and fracture: science and sociology MRS Bull. 28 479-85