Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture

Hydrogen ingress into a metal is a persistent source of embrittlement. Fracture surfaces are often intergranular, suggesting favorable cleave crack growth along grain boundaries (GBs) as one driver for embrittlement. Here, atomistic simulations are used to investigate the effects of segregated hydrogen on the behavior of cracks along various symmetric tilt grain boundaries in fcc Nickel. An atomistic potential for Ni-H is first recalibrated against new quantum level computations of the energy of H in specific sites within the Ni Sigma 5(120)< 100 > GB. The binding energy of H atoms to various atomic sites in the Ni Sigma 3(111) (twin), Ni Sigma 5(120)< 100 >, Ni Sigma 99(557)< 110 >, and Ni Sigma 9(221)< 110 > GBs, and to various surfaces created by separating these GBs into two possible fracture surfaces, are computed and used to determine equilibrium H concentrations at bulk H concentrations typical of embrittlement in Ni. Mode I fracture behavior is then studied, examining the influence of H in altering the competition between dislocation emission (crack blunting; "ductile" behavior) and cleavage fracture ("brittle" behavior) for intergranular cracks. Simulation results are compared with theoretical predictions (Griffith theory for cleavage; Rice theory for emission) using the computed surface energies. The deformation behavior at the GBs is, however, generally complex and not as simple as cleavage or emission at a sharp crack tip, which is not unexpected due to the complexity of the GB structures. In cases predicted to emit dislocations from the crack tip, the presence of H atoms reduces the critical load for emission of the dislocations and no cleavage is found. In the cases predicted to cleave, the presence of H atoms reduces the cleavage stress intensity and makes cleavage easier, including Ni Sigma 9(221)< 110 > which emits dislocations in the absence of H. Aside from the one unusual Ni Sigma 9(221)< 110 > case, no tendency is found for H to cause a ductile-to-brittle transformation for cracks along GBs in Ni, either according to theory or simulation for initial equilibrium H segregation and with no, or limited, H diffusion near the newly-created fracture surfaces. The Ni Sigma 3(111) twin boundary does not absorb H at all, suggesting that embrittlement is more difficult in materials with higher fraction of such twin boundaries, as found experimentally. Experimental observations of cleavage-like failure are thus presumably caused by mechanisms involving H diffusion or dynamic crack growth. (C) 2017 Elsevier Ltd. All rights reserved.

Mixed-Mode Static and Fatigue Failure Criteria for Adhesively-Bonded FRP Joints

Moslem Shahverdi

Fiber-reinforced polymer (FRP) composites are increasingly used in many load-bearing structures. Joints are the most critical structural elements as they often become the weak links in engineering structures. Bonding and bolting are two of the main joining techniques used for composite elements but, although bolted and bonded joints have their advantages and disadvantages, adhesively-bonded joints are often preferred. This is thanks to their better performance in terms of cost-effective structures with uniformly distributed stresses without the need for cutting fastener holes that result in high stress concentrations in the FRP adherends at the edges of the holes. In addition, due to the absence of stress concentrations, adhesively-bonded joints exhibit better fatigue behavior. However, the efficient and reliable use of adhesively-bonded joints requires a thorough understanding of their failure mechanisms under mixed-mode quasi-static and fatigue loading conditions. In real structural applications, failure of adhesively-bonded joints occurs due to crack initiation and propagation under varying mixed-mode ratios. Since it is difficult to describe this progressive fracture in a structural joint, fracture joints with constant mode-mixity ratios are used to determine the strain energy release rates for crack initiation and propagation. Subsequently, mixed-mode failure criteria based on the determined strain energy release rates can be established and used to model/predict the fatigue and fracture behaviors of structural joints. The main objectives of this thesis were to understand the fracture and fatigue behaviors of adhesively-bonded FRP fracture joints under Mode I, Mode II, and mixed-Mode I/II loading conditions and, consequently, develop mixed-mode static and fatigue failure criteria applicable to structural joints. To fulfill these objectives a combined experimental-analytical-numerical study was undertaken. Double cantilever beam (DCB-Mode I), end-load split (ELS-Mode II), and mixed-mode bending (MMB-Mode I/II) specimens were examined under quasi-static and constant amplitude fatigue loading. Analytical approaches were used to determine the strain energy release rates under quasi-static and fatigue loading, whereas phenomenological models were developed to characterize the fatigue and fracture behaviors of the joints. A new approach designated the “extended global method” was established and applied for the analysis of the quasi-static and fatigue experimental data and the fracture mode partitioning in the mixed-mode experiments. In parallel, non-linear finite element models were developed to simulate the quasi-static fracture behavior and investigate the effects of both the existing asymmetry and the observed fiber bridging on the fracture behavior of the examined joints. The bridging zone was modeled by zero-thickness cohesive elements. An exponential traction-separation description of the cohesive zone model was shown to appropriately model the fiber bridging and calculate its contribution to the fracture energy under quasi-static loading. The FE models were successfully employed for the separation of the fracture parameters, i.e. strain energy released at the crack tip (Gtip) and the amount of energy released along the crack-bridging zone (Gbr), in the quasi-static mixed-mode failure criterion for crack propagation. In addition to the studies on the quasi-static fracture behavior of the joints, a new phenomenological fatigue crack growth formulation for the modeling and prediction of Rratio effects on the Mode I fatigue behavior of adhesively-bonded joints was also derived. The model was used for prediction of the fatigue behavior of the examined joints under different R-ratios. The results proved that the model could accurately simulate the fatigue behavior of the examined joints and was also capable of predicting behavior exhibited under unseen loading conditions, i.e. the R-ratios used for estimating the model parameters were different from those used for validating its prediction capability. The experimental results and numerical analyses combined with the phenomenological models were used to establish mixed-mode static and fatigue failure criteria for crack initiation and crack propagation for the adhesively-bonded joints. The derived mixed-mode failure criteria can be used for simulating/predicting the crack initiation and progressive crack propagation in structural joints comprising the same adhesive and adherends.

EPFL2013

New theory for. Mode I crack-tip dislocation emission

Predrag Andric, William Curtin

A material is intrinsically ductile under Mode I loading when the critical stress intensity K-Ie for dislocation emission is lower than the critical stress intensity K-Ic for cleavage. K-Ie is usually evaluated using the approximate Rice theory, which predicts a dependence on the elastic constants and the unstable stacking fault energy gamma(usf) for slip along the plane of dislocation emission. Here, atomistic simulations across a wide range of fcc metals show that K-Ie is systematically larger (10-30%) than predicted. However, the critical (crack tip) shear displacement is up to 40% smaller than predicted. The discrepancy arises because Mode I emission is accompanied by the formation of a surface step that is not considered in the Rice theory. A new theory for Mode I emission is presented based on the ideas that (i) the stress resisting step formation at the crack tip creates lattice trapping against dislocation emission such that (ii) emission is due to a mechanical instability at the crack tip. The new theory is formulated using a Peierls-type model, naturally includes the energy to form the step, and reduces to the Rice theory (no trapping) when the step energy is small. The new theory predicts a higher K-Ie at a smaller critical shear displacement, rationalizing deviations of simulations from the Rice theory. Specific predictions of K-Ie for the simulated materials, usually requiring use of the measured critical crack tip shear displacement due to complex material non-linearity, show very good agreement with simulations. An analytic model involving only gamma(usf), the surface energy gamma(s), and anisotropic elastic constants is shown to be quite accurate, serves as a replacement for the analytical Rice theory, and is used to understand differences between Rice theory and simulation in recent literature. The new theory highlights the role of surface steps created by dislocation emission in Mode I, which has implications not only for intrinsic ductility but also for crack tip twinning and fracture due to chemical interactions at the crack tip. (C) 2017 Elsevier Ltd. All rights reserved.

2017

Analysis of nano-sized irradiation-induced defects in Fe-base materials by means of small angle neutron scattering and molecular dynamics simulations

Gang Yu

Thermonuclear fusion of light atoms is considered since decades as an unlimited, safe and reliable source of energy that could eventually replace classical sources based on fossile fuel or nuclear fuel. Fusion reactor technology and materials studies are important parts of the fusion energy development program. For the time being, the most promising materials for structural applications in the future fusion power reactors are the Reduced Activation Ferritic/Martensitic (RAFM) steels for which the greatest technology maturity has been achieved, i.e., qualified fabrication routes, welding technology and a general industrial experience are almost available. The most important issues concerning the future use of RAFM steels in fusion power reactors are derived from their irradiation by 14 MeV neutrons that are the product, together with 3.5 MeV helium ions, of the envisaged fusion reactions between deuterium and tritium nuclei. Indeed, exposure of metallic materials to intense fluxes of 14 MeV neutrons will result in the formation of severe displacement damage (about 20-30 dpa per year) and high amounts of helium, which are at the origin of significant changes in the physical and mechanical of materials, such as hardening and embrittlement effects, for instance. This PhD Thesis work was aimed at investigating how far the Small Angle Neutron Scattering (SANS) technique could be used for detecting and characterizing nano-sized irradiation-induced defects in RAFM steels. Indeed, the resolution limit of Transmission Electron Microscopy (TEM) is about 1 nm in weak beam TEM imaging, and it is usually thought that a large number of irradiation-induced effects have a size below 1 nm in RAFM steels and that these very small defects actually contribute to the irradiation-induced hardening and embrittlement of RAFM steels occurring at irradiation temperatures below about 400°C. The aim of this work was achieved by combing SANS experiments on unirradiated and irradiated specimens of RAFM steels with Molecular Dynamics (MD) simulations of main expected nano-sized defects in irradiated pure Fe and Fe-He alloys, as model materials for RAFM steels, and simulations of their corresponding TEM images and SANS signals. In particular, the SANS signal of various types of defects was simulated for the first time. The methodology used in this work was the following: SANS experiments were performed by applying a strong saturating magnetic field to unirradiated and irradiated specimens of three types of RAFM steels, namely the European EUROFER 97, the Japanese F82H and the Swiss OPTIMAX A steels. The available irradiated specimens included specimens which had been irradiated with 590 MeV protons in the Proton IRradiation EXperiment (PIREX) facility at the Paul Scherrer Institute (PSI) at temperatures in the range of 50-350°C to doses in the range of 0.3-2.0 dpa. SANS spectra as well as values of the so-called A ratio, which represents the ratio of the total scattered intensity to the nuclear scattered intensity, were obtained for the various irradiation doses and temperatures investigated. MD simulations of atomic displacement cascades in pure Fe and in Fe-He alloys were performed using Embedded Atom Method (EAM) many-body interatomic potentials. The main nano-sized defects that should be produced in RAFM steels under irradiation were created by means of MD in pure Fe. These included dislocation loops of various types, voids, helium bubbles with various He concentration and Cr precipitates. TEM images of cascade damage and all the defects created by MD were simulated in the dark field/weak beam imaging modes by using the Electron Microscopy Software (EMS) developed by P.A. Stadelmann (EPFL) and analyzed in terms of variations of contrast intensities versus depth inside the specimen. The SANS signal provided by cascade damage and all the defects created by MD was simulated by using a slightly modified version of EMS, accounting for neutrons instead of electrons. The SANS technique has been proven in this work to be a very powerful tool for detecting nano-sized irradiation-induced defects and a tool well complementary to TEM for characterizing such very small irradiation-induced defects. Indeed, TEM appears most adapted to investigate structural defects, such as dislocation loops and helium bubbles with high helium concentration, which yield significant lattice deformation of the surrounding matrix, while SANS is most adapted to investigate phase defects, such as voids, helium bubbles with low helium concentration and Cr precipitates. By combining the results of SANS experiments with those of MD simulations, TEM image simulations and SANS signal simulations, the nano-sized irradiation-induced defects were tentatively identified as small helium bubbles. While the radiation hardening measured for RAFM steels cannot be explained by accounting only for the defects observed in TEM, it could be successfully modeled by accounting also for a reasonable number density of the nano-sized defects evidenced using the SANS technique.

EPFL2008