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DOE OSTI2023

A robust interface finite element formulation for modeling brittle material failure problems

Abstract Failure of many brittle materials and structures can be modeled using interface‐oriented finite elements combined with intrinsic cohesive zone models. The discontinuous Galerkin (DG) finite element method provides an innovative framework for modeling brittle crack propagation with zero‐thickness interface elements, which can accommodate extrinsic cohesive laws to avoid the artificial compliance required in intrinsic cohesive models. However, robust formulations and implementations of DG methods are critical in alleviating the well‐known convergence issues for both crack nucleation and propagation with reduced instability. This paper presents a robust interface element formulation by modifying the incomplete interior penalty Galerkin (IIPG) method, which successfully avoids the initial element interface penetration across elements that occurs prior to crack nucleation, and thereby greatly reduces the instability issue as cracks open. We further verified and validated our implementation by using a bar tension test and a beam fracturing benchmark. The robustness of our proposed interface element method was demonstrated by a micromechanics fiber/matrix debonding problem with 64 fibers embedded in a bulk matrix.

Liu, Ruijie↗

DOE OSTI2024

Dissimilar material joining of densified superwood to aluminum by adhesive bonding

Abstract Superwood is a densified wood product that shows promise as a lightweight and renewable alternative for metallic materials. In order for this high-performance new material to be used in multi-material products, it must be able to be joined with other major materials. For example, joining superwood to aluminum would provide a key enabling technology for its use in automotive components since aluminum is presently a major lightweight material for such applications. In this paper, a methacrylate-based adhesive has been identified to provide high lap shear strength (7.5 MPa) for aluminum-to-superwood joints. The aluminum-to-superwood samples were prepared with different amounts of pre-polishing to create openings to the pores in the superwood so adhesive could penetrate into them and create a mechanical interlock, in addition to the hydrogen/chemical bonding at the surface between the methyl methacrylate (MMA) in methacrylate-based adhesive and the cellulose in superwood. For aluminum samples, a thin layer (typically a few nanometers) of oxide film on the surfaces provides hydrogen/chemical bond to MMA structure in the adhesive layer. The failure strength of the superwood-to-aluminum joint sample is about 50% higher than that of natural wood to natural wood joint sample and comparable to that of aluminum-to-aluminum joint sample.

Automation & Control Systems↗

DOE OSTI2022

Plasma surface modification coupled with thermal and step-over distance effects on significant fracture improvement of adhesively-bonded metal-$\mathrm{CFRTP}$ dissimilar materials

Here, this work proposes an approach to improve the interfacial bonding between carbon-fiber-reinforced thermoplastic polymers (CFRTP) and thermoset adhesive by using the surface modification with the combination of air plasma, thermal, and step-over effects. Thanks to the proper heating which causes the exposure of carbon fibers on the CFRTP surface, both polymer matrix and these exposed carbon fibers can have improved bonding with adhesive due to air plasma treatment. By conducting the Double Cantilever Beam (DCB) tests performed on adhesively-bonded AA5052/CFRP-PA66 dissimilar joints, it was shown in this work that the average Mode I specific fracture energy can be improved up to about 180% compared to non-treated counterparts. The foregoing improvement can be further increased by considering the step-over distance of the surface treatment, which triggers the tortuous damage path in the failure process of adhesively-bonded structures. By manipulating this treatment parameter, often overlooked in the literature, and other parameters (i.e., treatment speed, nozzle tip-to-surface distance, etc.) investigated in this study, the average Mode I specific fracture energy of adhesively-bonded AA5052/CFRP-PA66 dissimilar joints can be improved reaching up to about 410% compared to non-treatment counterparts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Versatile TRISO fuel particle modeling in Bison

Tri-structural isotropic (TRISO) fuel particles are a key component in several previous and current reactors as well as in a variety of novel nuclear reactor designs. Interest in TRISO fuel is on the rise, necessitating considerable computer modeling of TRISO fuel behavior in order to support related design and licensing activities. The Bison nuclear fuel performance code, which offers a full set of capabilities for modeling TRISO fuels, makes it easier to explore the various important aspects of TRISO fuel behavior. One key advantage of Bison is its ability to create meshes in 1D, 2D, and 3D. Users can customize these meshes for specific geometries, mesh densities, and use cases. This enables a wide variety of analyses, including thermal, structural, mass diffusion, homogenization, and statistical failure analyses. Furthermore, the meshing capability simplifies analysts’ workflows. The inherent mesh generation capability eliminates the need for separate mesh-generating software and mesh file management. Also, the fact that the meshes are customizable makes it straightforward to automate an investigation over a range of geometric parameters or mesh densities. Here, the present paper highlights the ease with which Bison may be used to create meshes for both simple and relatively complex TRISO fuel particles, and it explores the types of analyses enabled by these meshes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Scalable Hot-Water-Repellent Superhydrophobicity via Thermal Insulation

Superhydrophobic surfaces, which rely on a combination of surface texture and chemistry, often lose their repellent behavior when contacted by hot water (≳40 °C) because the impinging hot water replaces the requisite air layer within the surface texture via evaporation and recondensation. In contrast to previous approaches targeting this condensation-induced failure mode that rely on intricately tailored surface structures or complex chemical treatments, we present a scalable approach based on thermal design: the multilayered insulated superhydrophobic (MISH) coating mitigates condensation-induced failure by preventing heat transfer. Superhydrophobicity is retained at impinging water temperatures up to 90 °C, with durability demonstrated via long-term (>1 million impacts) droplet impingement experiments. We explain the mechanism for this approach with a detailed thermal model; the model reveals that the underlying physical behavior is self-similar across coating parameters and impinging fluid temperatures. Finally, the MISH coating accommodates curved geometries and large surfaces, and it is over 4 orders of magnitude less expensive than cleanroomnanofabricated alternatives, indicating promise for practical use in the energy sector, chemical processing, and the food and medical industries.

coating materials↗

DOE OSTI2023

Strategies to improve the mechanical robustness of metal halide perovskite solar cells

We report on the mechanical properties of high-efficiency perovskite solar cells (PSCs) with different chemical components by measuring the fracture energy (G c ) of films and devices. With the help of both macroscopic and microscopic techniques, we identify the locations where fracture takes place in the devices (either adhesive or cohesive failure) with various material and device structures. We propose strategies that can improve the fracture energy of PSCs based on the measured G c : the use of ozone-nucleated atomic layer deposition to improve charge transport layer robustness and the use of 2D perovskites and morphology control to improve the perovskite robustness. Our findings offer a pathway to rationally study the mechanical properties of PSCs and enable such cells to be more mechanically robust to reach commercial viability.

14 SOLAR ENERGY↗

DOE OSTI2022

304L Can Crush Validation Studies

Accurate prediction of ductile behavior of structural alloys up to and including failure is essential in component or system failure assessment, which is necessary for nuclear weapons alteration and life extensions programs of Sandia National Laboratories. Modeling such behavior requires computational capabilities to robustly capture strong nonlinearities (geometric and material), rate- dependent and temperature-dependent properties, and ductile failure mechanisms. This study's objective is to validate numerical simulations of a high-deformation crush of a stainless steel can. The process consists of identifying a suitable can geometry and loading conditions, conducting the laboratory testing, developing a high-quality Sierra/SM simulation, and then drawing comparisons between model and measurement to assess the fitness of the simulation in regards to material model (plasticity), finite element model construction, and failure model. Following previous material model calibration, a J 2 plasticity model with a microstructural BCJ failure model is employed to model the test specimen made of 304L stainless steel. Simulated results are verified and validated through mesh and mass-scaling convergence studies, parameter sensitivity studies, and a comparison to experimental data. The converged mesh and degree of mass-scaling are the mesh discretization with 140,372 elements, and a mass scaling with a target time increment of 1.0e-6 seconds and time step scale factor of 0.5, respectively. Results from the coupled thermal-mechanical explicit dynamic analysis are comparable to the experimental data. Simulated global force vs displacement (F/D) response predicts key points such as yield, ultimate, and kinks of the experimental F/D response. Furthermore, the final deformed shape of the can and field data predicted from the analysis are similar to that of the deformed can, as measured by 3D optical CMM scans and DIC data from the experiment.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Prediction of the influence of strain magnitude and strain path on the resulting microstructure and post-forming mechanical behavior of RA containing high formability steels

In third generation advanced high strength steels (AHSS) there is considerable potential to alter the transformation characteristics through variation of process parameters and through changes in chemical composition. This proposal aims to utilize this known phenomenon to develop microstructure-based transformation models to predict austenite stability as a function of chemical composition, strain level, deformation mode. The ultimate intent is to predict microstructure and performance during room temperature forming to produce automotive structural components with superior strength and failure resistance.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Status of Eddy Current Developments at INL

Both standard and advanced Light Water Reactor (LWR) fuel systems are composed of fuel pellets enclosed in a metallic cladding. The fuel cladding represents the first containment of the fission products and the first safety barrier. Upon progression of irradiation, the cladding properties deteriorate, mainly due to the pick-up of hydrogen, which causes embrittlement, and the consequence corrosion that reduced the metallic substrate. Those changes in the properties combined with the harsh environment, e.g., fatigue and fretting occurring during operation, might eventually lead to loss of hermeticity. Therefore, it is important to be able to quantify the amount of corrosion taking place and to detect and size structural discontinuity that can promote cladding failure. Eddy current testing is one of the non-destructive methods employed for this purpose. Inspections are carried out using special probes, which are designed and optimized to inspect a tube with well-defined geometrical and physical characteristics, i.e. external diameter, wall thickness, material electric conductivity and magnetic permeability. The inspection goals are mainly twofold: first, the determination of the amount of corrosion by measurement of the external oxide thickness; second, the detection of flaws in the tube wall, ether on the external or the internal surface of the tube. This report summarizes the available capabilities for eddy current testing of LWR fuel claddings, identifies needs and are of developments for testing of ATF claddings.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Forewarning of Bridge Failure Without Algorithm Training

Forewarning of bridge failure without algorithm training uses Griffith's criterion for failure with crack growth induced by structural defamations under load in combination with a statistical criterion for forewarning under cyclic loading.

Abercrombie, Robert↗

DOE OSTI2021

Towards validation of combined-accelerated stress testing through failure analysis of polyamide-based photovoltaic backsheets

Abstract Novel methods for advancing reliability testing of photovoltaic (PV) modules and materials have recently been developed. Combined-accelerated stress testing (C-AST) is one such method which has demonstrated reliable reproduction of some field-failures which were not reproducible by standard certification tests. To increase confidence and assist in the development of C-AST, and other new testing protocols, it is important to validate that the failure modes observed and mechanisms induced are representative of those observed in the field, and not the product of unrealistic stress conditions. Here we outline a method using appropriate materials characterization and modelling to validate the failure mechanisms induced in C-AST such that we can increase confidence in the test protocol. The method is demonstrated by applying it to a known cracking failure of a specific polyamide (PA)-based backsheet material. We found that the failure of the PA-based backsheet was a result of a combination of stress factors. Photo-oxidation from ultra-violet (UV) radiation exposure caused a reduction in fracture toughness, which ultimately lead to the cracking failure. We show that the chemical and structural changes observed in the backsheet following C-AST aging were also observed in field-aged samples. These results increase confidence that the conditions applied in C-AST are representative of the field and demonstrates our approach to validating the failure mechanisms induced.

14 SOLAR ENERGY↗

DOE OSTI2022

Accelerated statistical failure analysis of multifidelity TRISO fuel models

Statistical nuclear fuel failure analysis is critical for the design and development of advanced reactor technologies. Although Monte Carlo Sampling (MCS) is a standard method of statistical failure analysis for fuels, the low failure probabilities of some advanced fuel forms and the correspondingly large number of required model evaluations limit its application to low-fidelity (e.g., 1-D) fuel models. In this paper, we present four other statistical methods for fuel failure analysis in Bison, considering tri-structural isotropic (TRISO)-coated particle fuel as a case study. The statistical methods considered are Latin hypercube sampling (LHS), adaptive importance sampling (AIS), subset simulation (SS), and the Weibull theory. Using these methods, we analyzed both 1-D and 2-D representations of TRISO models to compute failure probabilities and the distributions of fuel properties that result in failures. The results of these methods compare well across all TRISO models considered. Overall, SS and the Weibull theory were deemed the most efficient, and can be applied to both 1-D and 2-D TRISO models to compute failure probabilities. Moreover, since SS also characterizes the distribution of parameters that cause TRISO failures, and can consider failure modes not described by the Weibull criterion, it may be preferred over the other methods. Finally, a discussion on the efficacy of different statistical methods of assessing nuclear fuel safety is provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials

A neural network potential (NNP) has been developed by fitting to ab initio electronic structure data on hydrocarbons and is used to study failure of linear and knotted polyethylene (PE) chains. A linear PE chain must be highly strained before breaking as the stress is equally distributed across the chain. In contrast, the stress in a PE chain with a 31 or overhand knot, accumulates at the knot’s entrance/exit. We find the strain energy is greatest when the bond length and angle are strained simultaneously, and that the knot weakens the chain by increasing the variance of the C–C–C angle, thereby allowing rupture at lower bond strains. Here, we extend our analysis to both 51 and 52 knots and find that both break at the entrance/exit of a loop. Notably, molecular scale PE knots exhibit many of the same characteristics as knots in a macroscopic rope, with stick–slip phenomena upon tightening and similar points of failure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A multiscale cohesive law for carbon fiber networks

Better predictive models of mechanical failure in low-weight heat shield composites would aid material certification for missions with aggressive atmospheric entry conditions. In this study, we develop such a model for the rapid engineering analysis of the failure limits of phenolic impregnated carbon ablator (PICA) - a leading heat shield material whose structural component is a carbon fiber network. We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy. We then upscale this binding energy to the macroscale using a renormalization argument. The approach delivers insightful and reasonably accurate macroscale predictions that compare favorably to experiments. In application, the model is validated for a particular variety of PICA by comparison to experiment and would then be used to study design scenarios in different entry conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Cladding and Butt-Joining Dissimilar Aluminum Alloys Simultaneously via Shear Assisted Processing and Extrusion

Shear assisted processing and extrusion has been used to fabricate multi-metallic tubing that incorporates regions with clad and butt-joined structures. In this work, aluminum alloys 6061, 7075, and 1100 are combined to create a monolithic extruded tubing with weldable ends (6061), a high strength center (7075), and a corrosion-resistant cladding (1100). Optical microscopy shows a gradual, defect-free, transition between alloys at the butt-joint interfaces and a sharp transition between alloys at the clad interface. Tensile testing proved the mechanical coherency of the joint, with failure occurring outside the tri-metallic structure. In conclusion, smoothed particle hydrodynamic simulations identified a spiral pattern of the cladding alloy that leads to inconsistent cladding thickness, and identified a simplified 2-alloy combination of aluminum alloys 6082 and 2014 that accomplished the design objectives of the tri-metallic structure.

Coatings↗

DOE OSTI2021

Numerical and experimental evaluation of mechanical performance of the multifunctional energy storage composites

This work presents numerical simulation methods to model the mechanical behavior of the multifunctional energy storage composites (MESCs), which consist of a stack of multiple thin battery layers reinforced with through-the-hole polymer rivets and embedded inside carbon fiber composite laminates. MESC has been demonstrated through earlier experiments on its exceptional behavior as a structural element as well as a battery. However, the inherent complex infrastructure of the MESC design has created significant challenges in simulation and modeling. A novel homogenization technique was adopted to characterize the multi-layer properties of battery material using physics-based constitutive equations combined with nonlinear deformation theories to handle the interface between the battery layers. Second, mechanical damage and failure modes among battery materials, polymer reinforcements, and carbon fiber-polymer interfaces were characterized through appropriate models and experiments. The model of MESCs has been implemented in a commercial finite element code in ABAQUS. A comparison of structural response and failure modes from numerical simulations and experimental tests are presented. The results of the study showed that the predictions of elastic and damage responses of MESCs at various loading conditions agreed well with the experimental data. © 2021

Materials Science↗

DOE OSTI2024

Arctic Critical Infrastructure: Assessing and Predicting the Risk to Critical Permafrost Infrastructure from Climate Change: A New Thermomechanical Approach

This study presents the development of a computational framework designed to predict the interaction between permafrost and infrastructure, addressing potential failure modes and mitigation strategies in the context of climate change. The framework, rooted in advanced modeling and simulation (mod/sim) techniques, integrates thermomechanical coupling to account for the complex interplay between heat flow, ice content, and mechanical behavior in permafrost. Existing models fail to fully capture these dynamics, particularly as they relate to the effects of ice saturation on structural integrity. Our innovative Arctic Coastal Erosion (ACE) framework fills this gap by coupling thermal and mechanical models to accurately simulate subsidence and deformation in permafrost environments. We applied the ACE framework to a representative runway, demonstrating its capability to predict settlement due to rising temperatures and subsequent permafrost thaw. This proof-of-concept showcases the potential of the framework to evaluate risks to Arctic infrastructure, which supports over four million people and 70% of existing permafrost-based structures. By simulating various infrastructure types and environmental conditions, our research offers insights into failure mechanisms and evaluates structural solutions to mitigate risk. The anticipated deliverables, including a prototype runway exemplar, position this project as a critical advancement in permafrost infrastructure modeling, with applications in national security and resilience planning.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗