journal article·2020-05Open access

A threshold density of helium bubbles induces a ductile-to-brittle transition at a grain boundary in nickel

Michael J. Demkowicz

Abstract

Abstract This paper describes molecular dynamics simulations of fracture along a grain boundary (GB) in nickel (Ni) decorated with helium (He)-filled bubbles. We find that the quantity governing embrittlement of the GB is its areal coverage by He bubbles. Indeed, there is a threshold coverage—approximately 18%, for the GB studied here—above which the GB undergoes brittle fracture. During brittle fracture, intergranular cracks advance by the growth and coalescence of He-filled cavities ahead of the crack front. This process is enabled by plastic deformation of inter-bubble ligaments. In models with lower He bubble coverage, dislocation activity initiates in the adjoining grains prior to cavity growth and coalescence, relaxing crack tip stresses and averting brittle crack propagation. We conclude that the ductile-to-brittle transition observed in this study is governed by a competition between dislocation emission ahead of the crack tip and localized deformation confined to the inter-cavity ligaments.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Microstructure and mechanical properties · Fusion materials and technologies · Hydrogen embrittlement and corrosion behaviors in metals

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (77)

Show source-provided references
1. Embrittlement of nickel alloys in a CANDU reactor environment
2. Intergranular fracture in irradiated Inconel X-750 containing very high concentrations of helium and hydrogen10.1016/j.jnucmat.2014.10.008 ↗
3. Helium accumulation in metals during irradiation - where do we stand?10.1016/j.jnucmat.2003.09.001 ↗
4. Bubble formation at grain boundaries in helium implanted copper10.1016/j.scriptamat.2004.05.038 ↗
5. A novel in-situ, lift-out, three-point bend technique to quantify the mechanical properties of an ex-service neutron irradiated inconel X-750 component10.1016/j.jnucmat.2017.10.002 ↗
6. Coupling multi-scale mechanical testing techniques reveals the existence of a trans-granular channel fracture deformation mechanism in high dose Inconel X-75010.1016/j.jnucmat.2019.01.051 ↗
7. Applying a new push-to-pull micro-tensile testing technique to evaluate the mechanical properties of high dose Inconel X-75010.1016/j.msea.2019.01.113 ↗
8. Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: theory, experiments, applications10.1016/j.actamat.2009.10.058 ↗
9. Atomic-scale mechanisms of helium bubble hardening in iron10.1016/j.jnucmat.2015.05.034 ↗
10. A critical evaluation of cohesive zone models of dynamic fracture
11. Atomic-scale mechanisms of void hardening in bcc and fcc metals10.1080/14786430903164580 ↗
12. Broberg · 1999
13. Crack-extension force for a part-through crack in a plate10.1115/1.3640649 ↗
14. Trapping of hydrogen to lattice defects in nickel10.1088/0965-0393/3/3/001 ↗
15. A predictive interatomic potential for He in Cu and Nb, Model10.1088/0965-0393/19/3/035007 ↗
16. Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy10.1088/0965-0393/19/8/085008 ↗
17. Micro-mechanical investigation for effects of helium on grain boundary fracture of austenitic stainless steel10.1016/j.jnucmat.2014.11.062 ↗
18. Deformation of as-fabricated and helium implanted 100 nm-diameter iron nano-pillars10.1016/j.msea.2014.06.052 ↗
19. Multistate modified embedded atom method10.1103/PhysRevB.75.094113 ↗
20. Determination of modified embedded atom method parameters for nickel10.1016/S0254-0584(97)80252-0 ↗
21. A study of the behavior of helium atoms at Ni grain boundaries10.1002/pssb.200642023 ↗
22. A comparative study of helium atom diffusion via an interstitial mechanism in nickel and palladium10.1002/pssb.200541458 ↗
23. Embedded-atom method - derivation and application to impurities, surfaces, and other defects in metals10.1103/PhysRevB.29.6443 ↗
24. ON the diffusion mechanisms OF helium IN nickel10.1016/0022-3115(88)90150-X ↗
25. formation energies OF helium-void complexes IN nickel10.1016/0022-3115(89)90220-1 ↗
26. Density functional theory-based derivation of an interatomic pair potential for helium impurities in nickel10.1016/j.jnucmat.2016.07.009 ↗
27. Atomistic simulation study of the helium effects on the deformation behavior in nickel bicrystals10.1016/j.jnucmat.2019.01.018 ↗
28. Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel10.1016/j.jnucmat.2018.01.046 ↗
29. Atomistic simulations and experimental measurements of helium nano-bubbles in nickel10.1016/j.jnucmat.2017.08.044 ↗
30. Temperature dependence of atomic relaxation and vibrations for the vicinal Ni(977) surface: a molecular dynamics study10.1016/j.susc.2004.09.027 ↗
31. Empirical potentials and their use IN calculation OF energies OF point-defects IN metals10.1088/0305-4608/3/2/004 ↗
32. Rare gases in metals
33. Pair potentials for FCC metals10.1103/PhysRevB.20.3197 ↗
34. First-principles study of helium, carbon, and nitrogen in austenite, dilute austenitic iron alloys, and nickel10.1103/PhysRevB.88.024115 ↗
35. First-principles nickel database: energetics of impurities and defects10.1016/j.commatsci.2015.01.017 ↗
36. Helium at high-density10.1016/0375-9601(86)90752-8 ↗
37. Generalized stacking fault energies for embedded atom FCC metals10.1088/0965-0393/8/2/302 ↗
38. A nanoscale mechanism of hydrogen embrittlement in metals10.1016/j.actamat.2010.11.019 ↗
39. Xu · 2020
40. Study of the high-pressure helium phase diagram using molecular dynamics
41. Allen · 1987
42. Calculation of surface energy of metals and alloys by the electron density functional method
43. Sutton · 1995
44. Helium bubble nucleation at grain-boundaries
45. Nucleation of helium bubbles on dislocations, dislocation networks and dislocations in grain-boundaries during 600 mev proton irradiation of aluminum10.1016/0022-3115(84)90556-7 ↗
46. Influence of grain boundary structure on bubble formation behaviour in helium implanted copper10.4028/www.scientific.net/MSF.207-209.445 ↗
47. Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and copper10.1016/j.actamat.2008.01.039 ↗
48. Relative grain boundary area and energy distributions in nickel10.1016/j.actamat.2009.06.004 ↗
49. The influence of Σ3 twin boundaries on the formation of radiation-induced defect clusters in nanotwinned Cu10.1557/jmr.2011.56 ↗
50. Dislocation structures of Sigma 3 {112} twin boundaries in face centered cubic metals10.1063/1.3176979 ↗
51. Shear response of Sigma 3{112} twin boundaries in face-centered-cubic metals10.1103/PhysRevB.83.064106 ↗
52. Temperature influence on the faceting of Sigma 3 and Sigma 9 grain boundaries in Cu10.1016/j.actamat.2005.08.037 ↗
53. Faceting of Sigma 3 and Sigma 9 grain boundaries in copper10.1023/A:1015174921561 ↗
54. Shear responses of (1)over-bar 1 0 -tilt {115}/{111} asymmetric tilt grain boundaries in fcc metals by atomistic simulations10.1088/0965-0393/21/5/055013 ↗
55. Comparing calculated and measured grain boundary energies in nickel10.1016/j.actamat.2010.05.042 ↗
56. Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy10.1016/j.actamat.2009.04.007 ↗
57. Plastic anisotropy in bcc transition metals10.1016/S1359-6454(97)00367-4 ↗
58. Non-coherent Cu grain boundaries driven by continuous vacancy loading10.1007/s10853-015-8961-9 ↗
59. The effects of proton irradiation on the microstructural and mechanical property evolution of inconel X-750 with high concentrations of helium10.1016/j.jnucmat.2017.04.045 ↗
60. Imaging the in-plane distribution of helium precipitates at a Cu/V interface10.1080/21663831.2017.1287132 ↗
61. Effect of grain boundary character on sink efficiency10.1016/j.actamat.2012.08.009 ↗
62. Fast parallel algorithms for short-range molecular-dynamics10.1006/jcph.1995.1039 ↗
63. Structure, shear resistance, and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation10.1016/j.actamat.2011.09.004 ↗
64. Dislocation nucleation and defect structure during surface indentation10.1103/PhysRevB.58.11085 ↗
65. Surface free-energies OF solid metals - estimation from liquid surface-tension measurements10.1016/0039-6028(77)90442-3 ↗
66. Properties of Helium bubbles in Fe and FeCr alloys10.1016/j.jnucmat.2011.07.010 ↗
67. Ductile versus brittle behavior OF crystals10.1080/14786437408213555 ↗
68. Microstructural aspects OF he embrittlement IN TYPE-316 stainless-steel
69. The effect of irradiation on Ni-containing components in CANDU reactor cores: a review10.12943/ANR.2013.00001 ↗
70. Correlation of radiation-induced changes in mechanical properties and microstructural development of Alloy 718 irradiated with mixed spectra of high-energy protons and spallation neutrons10.1016/S0022-3115(01)00517-7 ↗
71. Boothby · 2012
72. Tensile properties and fracture-behavior OF irradiated nickel-alloys
73. Was · 2007
74. A discrete dislocation analysis of mode I crack growth10.1016/S0022-5096(99)00076-9 ↗
75. Boundary layers in constrained plastic flow: comparison of nonlocal and discrete dislocation plasticity10.1016/S0022-5096(00)00074-0 ↗
76. Argon · 2008
77. Influence OF hydrogen ON plastic deformation ductility, and fracture OF nickel IN tension10.1016/0001-6160(63)90209-8 ↗