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At least 253 records · Page 14

Mechanistic Insights to Degradation of PERC Minimodules with Differentiated Packaging Materials & Module Architectures

In this paper, we study the degradation behavior of glass-backsheet (GB) and double glass (DG) multicrystalline sil- icon monofacial PERC minimodules, fabricated using polyolefin elastomer (POE) and ethylene vinyl acetate (EVA) encapsulants, undergoing exposures of modified damp-heat (80 °C / 85% RH), with and without full spectrum light. The completed exposure time, at this time, is 1512 hours with each step of 504 hours. Step- wise measurements are conducted throughout exposures including current-voltage (I-V ) curves, Suns-V oc , electroluminescence (EL) images, and four-point proof loading with EL for tracking changes in mechanical properties in encapsulants by cell fracture probability. The results show that GB minimodules of both encapsulants, compared to DG minimodules, experience more changes in features of I-V and Suns-V oc measurements. There is no development of PV cell cracking during proof loading as seen from EL images and the load versus load line displacement plots currently.

14 SOLAR ENERGY↗

Leveraging a Neural Network-Enhanced Reproducing Kernel Particle Method for Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation has been developed to analyze this system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. Here, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RKPM is additionally used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

degradation↗

Kernel Enriched Meshfree Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Laboratory of the Rockies (NLR), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. References: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

97 MATHEMATICS AND COMPUTING↗

Challenges in practical button cell testing for hydrogen production from high temperature electrolysis of water

High temperature electrolysis of water using solid oxide electrochemical cells (SOEC) is a promising technology for hydrogen production with high energy efficiency and may promote decarbonization when coupled with renewable energy sources and excess heat from nuclear reactors. Over the past several decades there have been extensive scientific and engineering studies on cell materials and degradation behaviors that have greatly improved current density, decreased total resistance, and lowered degradation rates. Although the technology is now at a near-commercial level, maintaining consistency in cell testing and minimizing variance in practical testing environments is an often overlooked but crucial topic. To promote high quality data collection, testing procedures and balance of plant component details are extremely important to consider. This work discusses some key factors affecting the reproducibility of practical SOEC testing on the button cell level, namely, current collection layers, cell sealing procedures, the reliability of steam and hydrogen delivery systems, cell testing fixture design, and reduction procedures. To provide a baseline and a level of standardization for the SOEC community, this work also discloses details of the standard operating procedure and techniques adopted for o-SOEC testing at Idaho National Laboratory (INL).

08 HYDROGEN↗

Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride

We apply a hybrid density functional theory approach, based on a tuned and screened range-separated hybrid (SRSH) exchange-correlation functional, to describe the optoelectronic properties of defective gallium nitride (GaN). SRSH and time-dependent SRSH (TDSRSH) are tuned to produce accurate energetics for the pristine material and applied to the study of a series of point defects in bulk GaN, a blue light-emitting material that degrades in the presence of defects. We first establish the accuracy of the method by comparing the predicted quasiparticle gap and low-energy excitation spectra of (TD)SRSH and many-body perturbation theory for both pristine GaN and GaN containing a single nitrogen vacancy. Aided by the reduced computational cost of (TD)SRSH, we then report on three additional technologically relevant point defects and defect complexes in GaN: the gallium vacancy, the carbon interstitial, and the carbon-silicon complex. We compute the low-energy optical absorption spectra for these defects and show the presence of defect-centered transitions. Furthermore, by estimating the Stokes shift, we predict, in agreement with previous studies, that the carbon substitutional defect is a candidate for the detrimental yellow luminescence in GaN. Furthermore, this study indicates that TDSRSH is a promising and computationally feasible approach for quantitatively accurate, first-principles modeling of defective semiconductors.

36 MATERIALS SCIENCE↗

Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study

Incorporating isotopically labelled materials in degradation experiments could help unravel the mechanism(s) of decomposition through use of the kinetic isotope effect. Characterizing synthesized isotopologues however requires an understanding of what observable signals are affected by the isotopic substitution. As vibrational spectroscopy can distinguish between isotopologues, it is an ideal characterization technique to evaluate isotopic variants. To this end, the vibrational spectra of HNIW and its deuterated ( 2 H), 13 C, 15 N (all), 15 N (nitro), and 18 O isotopologues have been computationally predicted in the gas phase using density functional theory. These results are compared to experimentally measured FTIR/ATR and Raman spectra of both unsubstituted HNIW and 15 N-labeled HNIW in which the six nitro groups were synthetically tagged with 15 N atoms ( 15 N nitro -HNIW). The experimental isotopic frequency shift for the -NO 2 asymmetric stretching frequencies agrees with that theoretically calculated (~35.7 cm-1 vs. 36.5cm-1, respectively). Furthermore, analysis of the theoretically predicted frequency shifts for all isotopologues suggest the -NO 2 bending modes are lower in frequency than previously reported. This assignment is supported by the experimentally measured isotopic shift of ~10.1 cm -1 for these features (consistent with the predicted shift of ~13.1 cm -1 ). This work expands our current understanding of the vibrational modes in HNIW as well as provides a method for future work on similar systems.

36 MATERIALS SCIENCE↗

Evaluation of Clamshell Current Coupler for Online Frequency Domain and Spread Spectrum Time Domain Reflectometry to Detect Anomalies in Energized Cables

This document describes adaptation and evaluation of a clamshell inductive current coupler for online reflectometry testing (both frequency domain reflectometry and spread spectrum time domain reflectometry) to evaluate cable insulation degradation and anomalies. Safety-critical nuclear power plant cables were initially qualified for 40 years. However, as plants extend their operating licenses to 60 and 80 years, justification for continued safe operation includes test and monitoring programs. These will become more important as the industry moves to condition based qualification programs. Cable test programs traditionally involve manual interventions to disconnect cables, perform one or several tests, then reconnect the systems, usually during refueling outages occurring only every 18 to 24 months. This poses an operational burden that can be minimized by online testing or periodic connection to a coupler that may remain on the cable of interest or be clamped onto the cable without de-termination. This work investigates the adaptation of a clamshell inductive current coupler for either frequency domain reflectometry or spread-spectrum time domain reflectometry. The reflectometry test instrument injects a broad-band chirp or pseudo-noise signal onto a cable conductor and monitors for a reflected signal indicative of an impedance change caused by a damage condition. The instrument maximum input signal levels are typically 10 to 30 volts or less and the instruments will be damaged if subjected to 60 Hz power line voltages of 110, 220, or 480 VAC. One commercial spread-spectrum time domain reflectometry system has circuitry suitable for voltages up to 1 kV, but typical reflectometry tests are performed on de-energized cables. The clamshell inductive coupler provides >60 dB of 60 Hz attenuation with less than 10 dB loss in the 1-500 MHz test bandwidth of interest. An energized cable was successfully tested up to 6.7 kVp-p and frequency response plots imply that the tests could be extended to 10 kV or higher energized levels.

36 MATERIALS SCIENCE↗

Incorporating Electrochemical Halide Oxidation into Drift-Diffusion Models to Explain Performance Losses in Perovskite Solar Cells under Prolonged Reverse Bias

Partial shading of a solar module can induce a set of cells within the module to operate under reverse bias. Studies have shown that metal halide perovskite solar cells with a wide variety of compositions and contacts exhibit interesting behavior in reverse bias that includes both reversible performance loss and non-reversible degradation. In this paper, an advanced drift-diffusion approach incorporating an electrochemical term to explain the short-circuit, open circuit and fill factor losses that are experimentally measured after prolonged reverse bias is used. It is shown that holes can tunnel into the perovskite due to sharp band bending near the contact, accumulate within the bulk of the perovskite absorber, and trigger the oxidation of halides to form neutral halogens. The density of neutral halogens is much higher in reverse bias because there are hardly any electrons available to reduce the iodine. The resulting halogens act as bulk recombination centers. While the interstitial halogen density does decay when the cell is operated in forward bias, permanent degradation can occur if the iodine diffuses out of the perovskite layer. Finally, the ways in which changing parameters such as the mobile ion density or the series resistance at the contact can influence device performance and stability are discussed.

degradation↗

Tailoring Binder Molecular Weight to Enhance Slurry-Cast NMC Cathodes for Sulfide Solid-State Batteries

We demonstrate for the first time the critical influence of binder molecular weight on the performance of slurry-cast lithium nickel manganese cobalt oxide (NMC) cathodes in sulfide-based all-solid-state batteries (SSBs). SSBs are increasingly recognized as a safer and potentially more efficient alternative to traditional Li-ion batteries, owing to the superior ionic conductivities and inherent safety features of sulfide solid electrolytes. However, the integration of high-voltage NMC cathodes with sheet-type sulfide solid electrolytes presents significant fabrication challenges. Our findings reveal that higher molecular weight binders not only enhance the discharge capacity and cycle life of these cathodes but also ensure robust adhesion and structural integrity. By optimizing binder molecular weights, we effectively shield the active materials from degradation and mechanical stress, significantly boosting the functionality and longevity of SSBs. These results underscore the paramount importance of binder properties in advancing the practical application of high-performance all-solid-state batteries.

25 ENERGY STORAGE↗

Deconstruction of plant biomass by a Cellulomonas strain isolated from an ultra-basic (lignin-stripping) spring

Plant material falling into the ultra-basic (pH 11.5-11.9) springs within The Cedars, an actively serpentinizing site in Sonoma County, California, is subject to conditions that mimic the industrial pretreatment of lignocellulosic biomass for biofuel production. In this research, we sought to obtain hemicellulolytic/cellulolytic bacteria from The Cedars springs that are capable of withstanding the extreme alkaline conditions wherein calcium hydroxide-rich water removes lignin, making cell wall polysaccharides more accessible to microorganisms and their enzymes. We enriched for such bacteria by adding plant debris from the springs into a synthetic alkaline medium with ground tissue of the biofuel crop switchgrass (Panicum virgatum L.) as the sole source of carbon. From the enrichment culture we isolated the facultative anaerobic bacterium Cellulomonas sp. strain FA1 (NBRC 114238), which tolerates high pH and catabolizes the major plant cell wall-associated polysaccharides cellulose, pectin, and hemicellulose. Strain FA1 in monoculture colonized the plant material and degraded switchgrass at a faster rate than the community from which it was derived. Cells of strain FA1 could be acclimated through subculturing to grow at a maximal concentration of 13.4% ethanol. A strain FA1-encoded β-1, 4-endoxylanase expressed in E. coli was active at a broad pH range, displaying near maximal activity at pH 6-9. Discovery of this bacterium illustrates the value of extreme alkaline springs in the search for microorganisms with potential for consolidated bioprocessing of plant biomass to biofuels and other valuable bio-inspired products.

59 BASIC BIOLOGICAL SCIENCES↗

Transition in helium bubble strengthening of copper from quasi-static to dynamic deformation

Damage from low-temperature irradiation and the subsequent degradation of materials performance pose significant challenges for the storage of radioactive materials and for peripheral components in some nuclear reactor designs. Fully understanding the mechanical behavior of such materials requires test data for strain rates in both the quasi-static (< 10/s) and dynamic (>> 10/s) regimes. While dynamic testing has generally been avoided in the past for neutron irradiated (contamination concerns) and ion irradiated (insufficient volume) materials, surface-sensitive Richtmyer-Meshkov instability (RMI) tests were used in the present work to overcome these limitations. Here, nanopillar compression, nanoindentation, and RMI testing data from a helium implanted surface layer (~10 µm thick) were compiled to explore the effects of helium bubbles on the materials strength of high-purity copper at strain rates of 0.001/s – 10 8 /s. While nano-mechanical testing revealed increases in yield strength and hardness with increasing helium dose from 1000 to 4000 appm He, RMI indicated no significant changes in strength as compared to unimplanted copper. Here, this discrepancy in behavior was rationalized through a combination of recent literature and follow-on molecular dynamics (MD) simulations, leading to the conclusion that the nanoscale helium bubbles acting as dispersed barriers to dislocation motion at quasi-static strain rates collapse under shock loading and cease to be effective barriers at high strain rates.

36 MATERIALS SCIENCE↗

Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure

Experimental data showed that a simple diffusion model doesn’t suffice to explain the hydrogen (H 2 ) release kinetics in nitrile butadiene rubber (NBR) composites (one with no filler or plasticizer, one with plasticizer only, one with fillers and plasticizer, and one with fillers only) after exposed to hydrogen gas at a pressure of 27.6 MPa. In this work, we developed a phase field model that considers the effect of H 2 gas bubble evolution on H 2 release kinetics. With the model, we simulated the effect of thermodynamic and kinetics properties on the nucleation, growth, and shrinkage of gas bubbles and H 2 release kinetics during and after decompression. Here, the results demonstrated that 1) the model built upon certain thermodynamic and kinetics properties of a given material can well describe its H 2 release kinetics measured in experiments, and 2) the model can predict the gas bubble evolution, which is associated with the material property degradation and failures, with accurate thermodynamic and kinetics properties or H 2 release data from experiments.

08 HYDROGEN↗

High-temperature corrosion of a nickel-based alloy in a molten chloride environment – The effect of thermal and chemical purifications

There is currently an ever-increasing demand for higher process efficiencies in next generation (Gen3) concentrating solar power (CSP). Higher process efficiencies may be procured by increasing the operating temperature, and simultaneously, minimizing the degradation of materials used for construction of CSP plants (e.g., piping, thermal storage tanks, solar receivers and heat exchangers). Thus, understanding materials corrosion in the presence of molten salt mixtures used as thermal energy storage media and heat transfer fluids is indispensable for CSP development. The present paper provides insights into the effects of salt purification on the corrosion of a nickel-based alloy (Haynes 230) isothermally exposed to a stagnant chloride-based salt mixture at 800 °C. The MgCl 2 -based salt mixture was thermally dehydrated and chemically treated with (0.1 and 0.5 wt %) elemental magnesium. Results reveal the electrochemical nature of the corrosion process, and the formation of corrosion products such as oxides (MgO, MgCr 2 O 4 , and MgAl 2 O 4 ) and nitrides (CrN) on the alloy surface and in sub-surface regions. Magnesium additions enhanced the ability to resist corrosion by reducing the concentration of impurities (H 2 O, MgOH + , OH - species) and polarizing the alloy surface. The formation of nitrides in all cases studied indicates the impact of using nitrogen as a protective gas in the system. Results also reveal that a single step treatment of the salt using metallic Mg could be considered as a measure to control the salt's impurity level, e.g., if required for system control.

14 SOLAR ENERGY↗

An In Situ , Automated High-Explosives Aging Method Utilizing Two-Dimensional Gas Chromatography–Mass Spectrometry

Understanding chemical changes that occur in high explosives as they age is of great importance to the safe employment and storage of these compounds. Traditional methods of aging high explosives even under accelerated aging conditions are time intensive with durations on the order of months to years. The nature of traditional aging analyses reduces each sample to a snapshot data point often separated widely in time, requiring many assumptions as to how the degradation products develop. Further complicating matters, several analytical techniques are typically employed for each sample analysis in order to ascertain an entire picture of the decomposition pathways. To address these shortcomings with existing methods, a new method of accelerated aging of high explosives utilizing comprehensive two-dimensional gas chromatography coupled to high-resolution mass spectrometry (GC × GC-HRMS) was developed using 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) as a model compound for method development. This in situ automated method reduces the time scale of aging to a matter of hours using the inlet of the GC × GC as the aging vessel. GC × GC in combination with HRMS allowed for the collection of both evolved gases and other decomposition products produced during the entire aging process in real time with HRMS providing far greater certainty in identification of explosives aging products. Additionally, this method allowed for a higher throughput of samples with greatly simplified sample preparation. Chemometric analysis of the GC × GC-HRMS data set via the alteration analysis (ALA) enabled discovery of statistically significant chemical changes providing insight into the variation of decomposition pathways with varying aging temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring Cr and molten salt interfacial interactions for molten salt applications

Molten salts play an important role in various energy-related applications such as high-temperature heat transfer fluids and reaction media. However, the extreme molten salt environment causes the degradation of materials, raising safety and sustainability challenges. A fundamental understanding of material–molten salt interfacial evolution is needed. This work studies the transformation of metallic Cr in molten 50/50 mol% KCl–MgCl 2 via multi-modal in situ synchrotron X-ray nano-tomography, diffraction and spectroscopy combined with density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Notably, in addition to the dissolution of Cr in the molten salt to form porous structures, a δ-A15 Cr phase was found to gradually form as a result of the metal–salt interaction. This phase change of Cr is associated with a change in the coordination environment of Cr at the interface. DFT and AIMD simulations provide a basis for understanding the enhanced stability of δ-A15 Cr vs. bcc Cr, by revealing their competitive phase thermodynamics at elevated temperatures and probing the interfacial behavior of the molten salt at relevant facets. This study provides critical insights into the morphological and chemical evolution of metal–molten salt interfaces. Finally, the combination of multimodal synchrotron analysis and atomic simulation also offers an opportunity to explore a broader range of systems critical to energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A new woven composite constitutive model validated by shock wave experiments

In this paper, we present results of plate impact simulations of shock compressed woven glass fiber-reinforced plastic (GRP) performed using the Arbitrary Lagrangian–Eulerian three-dimensional finite element code. A hyperelastic large-strain-based empirical Continuum Damage Mechanics (CDM) formulation is employed to describe damage initiation and growth in the shock-compressed GRP. The model parameters calibration scheme utilizes the Velocity Interferometer System for Any Reflector normal particle velocity measurements at the free surface of the GRP target plates. The impact velocity in the experiments ranged from 8.5 to 418 m/s. The finite element model considered planar 0°/90° bidirectional plies with an individual ply thickness of 0.68 mm, stacked to reach a total laminate thickness of 6.8 mm. The anisotropic elastic strains were estimated from the experimentally determined tetragonal symmetry stiffness matrix for the GRP. The strain-based damage model captures several salient features observed in the measured free surface particle wave profiles, including the shock rise time, onset of Elastic—Elastic Cracking, and the shape of the nonlinear portion of the experimental particle velocity profiles. Furthermore, the CDM model predicts the dominant damage mode to be matrix microcracking due to shear and the associated bulk expansion (bulking) under the global compressive loading in the plate impact configuration.

42 ENGINEERING↗

A Comparison of Emerging Nonfluoropolymer-Based Coextruded PV Backsheets to Industry-Benchmark Technologies

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, coextruded polyolefin (PO) backsheets show promise as an improved alternative. In this work, minimodule and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material's degradation modes and the backsheets' field reliability. In addition to the artificial aging, the natural weathering methods used in this article are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this article is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; Fourier-transform infrared-chemical structure; X-ray-polymer structure; and differential scanning calorimetry-crystalline content. After 4000 h of aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics).

14 SOLAR ENERGY↗