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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Computational Modeling To Adapt Neutralizing Antibody

Monoclonal antibodies (mAbs) is the leading therapy for viral infections because it provides immediate protection and can be administered at higher levels than in a natural immune response. Finding mAbs that neutralize a broad spectrum of viral targets has proven difficult because many species and strains exist and blanket targeting is a slow and laborious process to experimentally screen 108 variants. A new method is needed to rapidly redesign mAbs for homologous targets. This project speeds up redesign using structure-based computational design to reduce the mAbs search space to a manageable level and screen mutants at a much higher rate than in experiments. Computation will also provide critical knowledge about the fundamental interactions. The project will adapt S230, a human antibody that neutralizes SARS-CoV, to neutralize SARS-COV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Crack-Free 30% Chromium-Nickel Alloy Welding Products for Nuclear Service

We report prior research in the development of 30% chromium-nickel alloy nuclear welding wires has resulted in the resolution of primary water stress corrosion cracking (PWSCC) and ductility dip cracking (DDC) as well as improvement in solidification cracking (SC) resistance. The resolution of DDC exhibits some Laves phase, which has a negative effect on SC resistance. In this study, the use of an alternate carbide former, tantalum (Ta), in combination with niobium (Nb) was researched. Three heats of recently designed Filler Metal 52MSS-Ta (i.e., HV1648, HV1673A, and VX131WXW) were melted, fabricated, and systematically studied. DDC and SC were evaluated with thermodynamic modeling using the Scheil solidification simulation model, two types of varestraint tests, and strain-to-fracture (STF) testing. The varestraint and STF test results showed an improved SC resistance with reduced Laves phase and concurrent excellent DDC resistance. Optimized compositions with low Laves phase also exhibited high threshold strain values (TSVs) in the STF test. VX131WXW — which contains 2.81 wt-% Ta, 0.6 wt-% Nb, and 6 wt-% iron (Fe) - exhibited a TSV of 24%. Thermo-Calc computed the Laves phase to be 0.24% for VX131WXW compared to 0.06% in HV1673A. This difference in Laves phase resulted in the lower SC resistance of VX131WXW compared to HV1673A when measured with longitudinal varestraint testing. The maximum crack distance for HV1673A was about 0.6 mm while that of heat VX131WXW was about 1.0 mm. The typical diluted weld deposit made with VX131WXW was also resistant to PWSCC due to the chromium content exceeding 24%. These simultaneous results mark progress toward crack-free welds and provide direction for further optimization of Ta-containing filler metals.

30% chromium-nickel alloy↗
DOE OSTI2025

Zymomonas mobilis oxidative stress transcriptomics

Zymomonas mobilis is an important bioenergy organism that has potential to produce biofuels, including ethanol, in high volumes. Here we examined the response of Zymomonas mobilis to various oxidative stresses using genome-scale transcriptomics data. We first examined the transcrpit abundance in WT aerobic growth compared to aerobic grown in paraquat, which forms superoxide. Under anaerobic growth conditions we compared WT Zymomonas mobilis with strains grown in media lacking iron as well as strains lacking iron that were treated with the iron chelator DIP before collection. Finally we examined transcript abundance in cells lacking ZMO_0422 (Rrf2 family transcription factor homolog) and ZMO_1411 (Fur homolog) grown under anaerobic conditions. Overall design: Transcriptomic analysis of WT, a deletion of ZMO_0422, and a deletion of ZMO_1411 in Zymomonas mobilis ZM4 under aerobic and anaerobic growth conditions along with various oxidative stresses: Paraquate addition, No Iron, and hydrogen peroxide addition.

aerobic↗
DOE OSTI2021

Evaluating the Feasibility of Measuring and Analyzing Strain Caused by Changes in Barometric Pressure in the Vadose Zone

Changes in barometric pressure propagate into the subsurface where they can affect water level measurements in wells and cause vertical strain. Previous strain sensors were developed to measure vertical strain, but they were limited to measurements at a single depth, making it difficult to evaluate strains from a migrating pressure wave. Technology known as Coherence-length-gated Microwave Photonics Interferometry (CMPI) uses optical fiber sensors to measure strain at multiple locations. It has the potential to detect strain caused by variations in barometric pressure at multiple depths in the subsurface. The goal of this study is to evaluate the feasibility of using this technology to record the changes in vertical strain in the vadose zone from small fluctuations in air pressure. Propagation of these air pressure fluctuations is affected by hydrogeological properties such as water content and permeability. A second goal of this study is to evaluate how these properties affect the air pressure distribution, strain, and gas-phase diffusivity with a long-term goal of using strain to monitor the vadose zone. The focus of this study is on a suite of laboratory experiments that used a sand-filled column with an open head space. The CMPI fiber was packaged and embedded along the axis of the column to measure the strain at multiple locations while air pressure transducers were installed through the wall of the column. Small periodic fluctuations in air pressure, similar to barometric pressure fluctuations, were created in the head space of the column using an audio driven speaker driven at 4 Hz using a sinusoidal signal created by a function generator. Then, the fluctuations propagated along the column where they were measured by the transducers and recorded as functions of time. Initial tests were conducted using dry sand, but then additional tests were conducted after injecting water into the column, which changed the hydrologic and mechanical properties. Another experiment was conducted after creating a thin barrier to air flow, which was designed to simulate a thin layer of saturated ground during rainfall. A final experiment was conducted by changing the grain size of the material to create a heterogeneity in the upper half of the column. The suite of six experiments was conducted to highlight effects of variations in water content and heterogeneities on air pressure and vertical strain. Numerical simulations were also created to evaluate the laboratory data and to provide a baseline analysis for the results. The numerical simulations used the governing equations to linear poroelasticity and two-phase flow with boundary conditions representing the experiments. The conceptual model for strain caused by barometric pressure recognizes that a fluctuating barometric pressure causes fluctuations in the air pore pressure that decrease in amplitude and lag in time with increase depth. The pressure distribution results in two different loads that cause strain: 1.) a mechanical load as the barometric pressure acts on the ground surface; and 2.) pressure loading in the pore space. The results show that the total vertical strain is a contribution of both of these loads, and this is the strain that was observed in the laboratory. The lab experiments show that both air pressure and strain vary as sinusoids that propagate with depth. The amplitude of the air pressure and strain decrease as a function of depth in all the conditions that were evaluate. For example, in the dry sand, the amplitude of the air pressure decreases from 25 Pa at the head space to 5 Pa at a depth of 70 cm, whereas the amplitude of the strain decreases from 0.15 to 0.06 µε over the same depth interval. In many cases the amplitudes decrease is approximately negative exponential functions of depth. When water was injected into the sand and the saturation increased, the amplitude of the air pressure increased in the partially saturated sand but decreased sharply to zero where the soil was saturated. The strain decreased with depth, but the transition from partially to fully saturated conditions had little effect on the strain profile, even though it had a major effect on the air pressure. This apparently is because strain is caused by variations in both water and air pressure. The fluctuating air pressure caused the water pressure to fluctuate, which caused strain throughout the column. Phase delay of the air pressure and the strain both increase as linear to bi-linear functions of depth. The phase delays indicate that pressure propagates at a velocity of 7 to 8 m/s in dry or partially saturated sand, but it drops by more than an order of magnitude in the vicinity of the capillary fringe. The phase delays indicate the strain propagates faster than the pressure. The data indicate that the strain propagates from 1.2 to more than 4x faster than the pressure. Switching from sand to silt in the column caused the velocity of the pressure to drop by roughly half for both pressures, but curiously, it had little effect on the velocity of the strain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Structural and Mechanical Analysis of Individual Mineralized Collagen Fibrils Using In Situ Transmission Electron Microscopy

Bone serves as an example of nature’s architectured material with its characteristic blend of strength and toughness, all at a lightweight design. Given the hierarchical nature of these materials, it is essential to understand the governing mechanisms and organization of their constituents across length scales for bioinspired structural design. Despite recent advances in transmission electron microscopy (TEM) that have allowed us to witness the hierarchical arrangement of bone at micro-down to the nanoscale, we are still missing the details about the structural organization and mechanical properties of the main building blocks of bone─mineralized collagen fibrils (MCFs). Here, we present a method to extract individual MCFs from nature’s model material, mineralized turkey leg tendon, using a dropcasting procedure. By isolating the MCFs onto TEM supporting grids, we visualized the arrangement of organic and mineral phases within individual MCFs at the nanoscale. Using a four-dimensional scanning transmission electron microscopy (4D-STEM) approach, the orientation of individual mineral crystals within the MCFs was examined. Furthermore, we conducted in situ tensile experiments, revealing exceptional tensile strains of at least 8%, demonstrating the intricate relationship between structural organization and the mechanical behavior of MCFs. These insights into the ultrastructure of mineralized tissue building blocks, as well as the proposed sample-extraction method compatible with in situ mechanical testing, provide a strong basis for research into nature-inspired material design.

4D-STEM↗
DOE OSTI2020

Ultralow-Strain Zn-Substituted Layered Oxide Cathode with Suppressed P2–O2 Transition for Stable Sodium Ion Storage

Layered transition metal oxides have drawn much attention as a promising candidate cathode material for sodium-ion batteries. However, their performance degradation originating from strains and lattice phase transitions remains a critical challenge. Herein, a high-concentration Zn-substituted Na x MnO 2 cathode with strongly suppressed P2–O2 transition is investigated, which exhibits a volume change as low as 1.0% in the charge/discharge process. Additionally, such ultralow strain characteristics ensure a stable host for sodium ion storage, which significantly improves the cycling stability and rate capability of the cathode material. Also, the strong coupling between the highly reversible capacity and the doping content of Zn in Na x MnO 2 is investigated. It is suggested that a reversible anionic redox reaction can be effectively triggered by Zn ions and is also highly dependent on the Zn content. Such an ion doping strategy could shed light on the design and construction of stable and high-capacity sodium ion host.

25 ENERGY STORAGE↗
DOE OSTI2021

Asymmetric ferroelectricity by design in atomic-layer superlattices with broken inversion symmetry

In atomic-layer superlattices constructed using three constituent phases, CaTiO 3 , SrTiO 3 , and BaTiO 3 , the stacking sequence of the atomic layers is found to control the symmetry of the high-temperature dielectric response. In such a superlattice when a nanostructured asymmetric strain is programmed into the lattice via the stacking order, the natural symmetry at high temperatures is removed and a polarized sample is obtained in which the polarization increases as the temperature is lowered. Here, in contrast to a ferroelectric characterized by a bistable ground state with two equal and opposite electronic polarizations, our experiments show evidence of asymmetric ferroelectric correlations that set in when such a sample becomes hysteretic below a temperature T x , with two unequal polarization states. We further show that both the magnitude and direction of this ferroelectric asymmetry can be controlled by the engineered atomic-layer stacking order and periodicity of the superlattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Marine Algae Industrialization Consortium (MAGIC): Combining biofuel and high-value bioproducts to meet the RFS

The Marine Algae Industrialization Consortium (MAGIC) was formed to address pressing challenges in the commercialization of microalgae as a source of biofuel. The “Marine Algae Industrialization Consortium (MAGIC): Combining biofuel and high-value bioproducts to meet the RFS” project formally addressed two US Department of Energy Bioenergy Technologies Office (BETO) goals: (1) Model the sustainable supply of 1 million metric tonnes ash free dry weight (AFDW) cultivated algal biomass and (2) Demonstrate valuable co-products produced along with biofuel intermediates to increase value of algal biomass by 30%. To achieve these goals, the project demonstrated and validated high-value co-products to drive down the cost of biofuel by increasing the value of algae “co-products” towards increasing the selling price of total algae biomass as one of the key drivers of economics and adoption. This was accomplished through five core, interdependent tasks including: (1) strain selection to identify and deliver strains for mass culture, (2) mass culture using a hybrid cultivation system and following key operating parameters for downstream applications to provide algae feedstock, (3) recovery and conversion to evaluate two alternative methods to separate dry algae biomass into oil and residuals for downstream testing, (4) product assessment to determine biofuel, aquafeed or poultry feed product efficacy using algae biomass fractions as well as to provide critical performance data for valuation and (5) commercialization to use technoeconomic and life cycle assessments (TEA/LCA) as iterative design and assessment tools including consideration of target markets, competitors, and distribution channels to guide product assessment, development and valuation. A total of 46 peer-review publications, many open-access, provide detail of much of the work carried out and the results of the tasks. Additional reports and presentations provide other technical and public engagement material. At a high level, using a variety of approaches, more than 1000 marine microalgae strains were evaluated to ultimately identify the seven winners that were down-selected to be grown in mass culture. Strain selection demonstrated that there were no ‘super strains’ and that each candidate had strengths and limitations for specific products, growth conditions or operational considerations. Mass culture growth of these seven strains at >5000 L / 29 m 2 scale found that four them were suitable for product assessment. More than 250 kg of biomass was produced across hundreds of pond runs along with thousands of cultivation entries on the growth and biomass characteristics as well as environmental parameters. In the process, dozens of standard operating procedures were generated as was custom software to process and analyze cultivation data. Recovery and conversion of algae biomass demonstrated that a hexane solvent based extraction protocol was most effective at recovering oil (biocrude) from algae and four strains were processed to produce oil and lipid extracted algae (residuals) for downstream testing. Membrane-based oil separation was less successful, but may still be applicable to other commercial applications in the future. Product testing demonstrated that algae biocrude is of high quality and hydrotreating generated numerous fractions of high quality composition for fuel and lubricate based applications. Aquafeed studies performed at a variety of scales showed that both whole and defatted (lipid extracted algae) microalgae were suitable as a feed ingredient, but that the specifics of the fed animal and biochemical composition of the algae are critical factors when determining formulation. Similarly, poultry studies on whole and defatted microalgae generally showed positive outcomes on animal growth and health, with some microalgae providing enhanced nutritional composition of the animal product. Economic and life cycle assessments covered a wide range of possible commercialization and sustainability scenarios. Replacement value, improved product value added, consumer values marketing added valuation and improved animal health were considered as alternatives for microalgae valuation. Using the open pond system, algae productivity was identified as the key driver of commercialization economics, but combination of co-products (e.g. animal feed) with biofuel production substantially increased the total selling price of algae. Modeled microalgae selling price exceeded $\$$1500/tonne and could generate competitive biofuel selling prices below $\$$5 gallon gas equivalents using realistic algal productivities. Short (process scale) and longer (decadal trends) sustainability assessments show that marine microalgae can enhance the sustainability of energy production and lead to other realized benefits in water, fertilizer and land use for other sectors (e.g. agriculture). This project successfully demonstrated all of the components of an end-to-end process from mass microalgae cultivation and dewatering, to recovery and conversion of algae biomass components, to final product demonstration and process valuation; the combined results provide a framework for future commercialization of algae based biofuels.

09 BIOMASS FUELS↗
DOE OSTI2021

Material properties and mechanical behaviour of functionally graded steel produced by wire-arc additive manufacturing

Metal Big Area Additive Manufacturing is an additive manufacturing technique based on Gas Metal Arc Welding (GMAW) with the option to use many shielding gases, and materials. The system is equipped with a dual torch design allowing for printing different materials; in our study, AISI 410 stainless steel and AWS ER70S-6 mild steel are both printed in the same component. Different print strategies were designed to highlight changes in material and mechanical properties. Deformation behaviour of a materials’ interface was analysed by two-dimensional digital image correlation of uniaxial tensile specimens in displacement-controlled tests. Instances of non-homogeneous local strains adjacent to the interface are observed, as well as variability in mechanical behaviour and microstructure based on location within the print. Optical and electron microscopy are used to evaluate three microstructural zones in a 5 mm range of the interface between mild steel and stainless steel. Areas far from the interface produced polygonal ferrite and pearlite, while areas close to the interface produced acicular ferrite and bainite. Chromium redistribution profiles are dependent on the print strategy used, as shown by scanning electron microscopy with Energy dispersive spectroscopy. Evidence produced via electron backscatter diffraction is shown to support the argument that transformation induced plasticity is not the cause for the non-homogeneous deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogen production in microbial electrolysis cells with biocathodes

Electroautotrophic microbes at biocathodes in microbial electrolysis cells (MECs) can catalyze the hydrogen evolution reaction with low energy demand, facilitating long-term stable performance through specific and renewable biocatalysts. However, MECs have not yet reached commercialization due to a lack of understanding of the optimal microbial strains and reactor configurations for achieving high performance. Here, we critically analyze the criteria for the inocula selection, with a focus on the effect of hydrogenase activity and microbe–electrode interactions. We also evaluate the impact of the reactor design and key parameters, such as membrane type, composition, and electrode surface area on internal resistance, mass transport, and pH imbalances within MECs. Furthermore, this analysis paves the way for advancements that could propel biocathode-assisted MECs toward scalable hydrogen gas production.

Biotechnology & Applied Microbiology↗
DOE OSTI2021

Thermo-Oxidation Analysis of Structural Adhesives: An Experimental Study

Abstract Cross-linked polymers play an important role in structural applications as adhesives. In this article, we performed an experimental study to understand the effects of high temperature i.e. thermo-oxidative aging on the mechanical behavior of polymers. Subsequently, the constitutive behavior, i.e. stress-strain relation of these adhesives before and after the accelerated aging tests were studied on samples aged at different temperature and different time durations at zero humidity. The aging conditions and periods selected for the tests have been specifically designed to simulate the effects of aging under the working conditions that the materials will be subjected to in their standard applications. The focus of this study is on the investigation of the effects of aging on the polymeric adhesives used in automotive applications. Consequently, four different polymeric adhesives (one silicone-based, two polyurethane-based, and one acrylic type), which are being used extensively in these applications, have been chosen. The quasi-static tensile loading was used on these four adhesives and the changes in the constitutive behavior were measured. The failure tensile tests as well as the cyclic tensile tests were performed in our lab using a Test-Resources tensile testing machine. The temperatures that were used in this work are 60, 80 and 95°C for varying aging periods of 24hrs, 240hrs, and 720hrs. Then, all the data was collected and consequently analyzed, and the resulting behavior was compared to that of the unaged material, showing varying results depending on the material, temperature, and aging period. Different behaviors have been observed after aging. The polymers’ behavior was expanding from no effect to significant damage caused by aging conditions. This work provides the core understanding required for modeling the material behavior during aging and lays down the groundwork for further data-infused model-free approaches.

Alazhary, Sharif↗
DOE OSTI2024

Performance of synthetic DAS as a function of array geometry

Distributed Acoustic Sensing (DAS) can record acoustic wavefields at high sampling rates and with dense spatial resolution difficult to achieve with seismometers. Using optical scattering induced by cable deformation, DAS can record strain fields with spatial resolution of a few meters. However, many experiments utilizing DAS have relied on unused, dark telecommunication fibers. As a result, the geophysical community has not fully explored DAS survey parameters to characterize the ideal array design. This limits our understanding of guiding principles in array design to deploy DAS effectively and efficiently in the field. A better quantitative understanding of DAS array behavior can improve the quality of the data recorded by guiding the DAS array design. Here we use steered response functions, which account for DAS fiber’s directional sensitivity, as well as beamforming and back-projection results from forward modelling calculations to assess the performance of varying DAS array geometries to record regional and local sources. A regular heptagon DAS array demonstrated improved capabilities for recording regional sources over other polygonal arrays, with potential improvements in recording and locating local sources. These results help reveal DAS array performance as a function of geometry and can guide future DAS deployments.

58 GEOSCIENCES↗
DOE OSTI2023

Probabilistic Evaluation of Geomechanical Risks in CO2 Storage: An Exploration of Caprock Integrity Metrics Using a Multilaminate Model

The probabilistic uncertainty assessment of geomechanical risk—specifically, caprock failure—attributable to CO2 injection, as presented in a simplified hypothetical geological model, was the focus of this study. Our approach amalgamates the implementation of a multilaminate model, the creation of a response surface model in conjunction with the Box–Behnken sampling design, the execution of associated numerical modeling experiments, and the utilization of Monte Carlo simulations. Probability distributions to encapsulate the inherent variability (elastic and mechanical properties of the caprock and reservoir) and uncertainty in prediction estimates (vertical displacement, total strain, and F value) were employed. Our findings reveal that the Young modulus of the caprock is a key factor controlling equivalent total strain but is insufficient as a stand-alone indicator of caprock integrity. It is confirmed that the caprock can accommodate significant deformation without failure, if it possesses a low Young’s modulus and high mechanical strength properties, such as the friction angle and uniaxial compressive strength. Similarly, vertical displacement was found to be an unreliable indicator for caprock integrity, as caprock failure can occur across a broad spectrum of vertical displacements, particularly when both the Young modulus and mechanical strength properties have wide ranges. This study introduces the F value as the most dependable indicator for caprock failure, although it is a theoretical attribute (the shortest distance between the Mohr circle and the nearest failure envelope used to measure the sensitivity to failure) and not physically measurable in the field. Deviatoric stress levels were found to vary based on stress regimes, with the maximum levels observed under extensive and compressive stress regimes. In conjunction with the use of the response surface method, this study demonstrates the efficacy of the multilaminate framework and the Mohr–Coulomb constitutive model in providing a simplified, yet effective, probabilistic model of the mechanical behavior of caprock failure, reducing mathematical and computational complexities.

Energy & Fuels↗
DOE OSTI2020

Tunable, room-temperature multiferroic Fe-BaTiO 3 vertically aligned nanocomposites with perpendicular magnetic anisotropy

Room-temperature ferromagnetic materials with perpendicular magnetic anisotropy are widely sought after for spintronics, magnetic data storage devices, and stochastic computing. To address this need, a new Fe-BaTiO 3 vertically aligned nanocomposite (VAN) has been fabricated—combining both the strong room-temperature ferromagnetic properties of Fe nanopillars and the strong room-temperature ferroelectric properties of the BaTiO 3 matrix. Furthermore, the Fe-BaTiO 3 VAN allows for highly anisotropic magnetic properties with tunable magnetization and coercivity. Additionally, to demonstrate the multiferroic properties of the Fe-BaTiO 3 system, the new metal-oxide hybrid material system has been incorporated in a multilayer stack. Overall, this new multiferroic VAN system possesses great potential in magnetic anisotropy and property tuning and demonstrates a new material family of oxide-metal hybrid systems for room-temperature multiferroic material designs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of crystallite geometries on electrochemical performance of porous intercalation electrodes by multiscale operando investigation

Lithium-ion batteries are yet to realize their full promise because of challenges in the design and construction of electrode architectures that allow for their entire interior volumes to be reversibly accessible for ion storage. Electrodes constructed from the same material and with the same specifications, which differ only in terms of dimensions and geometries of the constituent particles, can show surprising differences in polarization, stress accumulation and capacity fade. Here, using operando synchrotron X-ray diffraction and energy dispersive X-ray diffraction (EDXRD), we probe the mechanistic origins of the remarkable particle geometry-dependent modification of lithiation-induced phase transformations in V2O5 as a model phase-transforming cathode. A pronounced modulation of phase coexistence regimes is observed as a function of particle geometry. Specifically, a metastable phase is stabilized for nanometre-sized spherical V2O5 particles, to circumvent the formation of large misfit strains. Spatially resolved EDXRD measurements demonstrate that particle geometries strongly modify the tortuosity of the porous cathode architecture. Greater ion-transport limitations in electrode architectures comprising micrometre-sized platelets result in considerable lithiation heterogeneities across the thickness of the electrode. These insights establish particle geometry-dependent modification of metastable phase regimes and electrode tortuosity as key design principles for realizing the promise of intercalation cathodes. Designing electrode architectures for Li-ion batteries that can be reversibly accessible for ion storage can be challenging. Using operando techniques the mechanistic origin of lithiation-induced phase transformations in a V2O5 model cathode is now clarified.

Luo, Yuting↗
DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗
DOE OSTI2020

Simulation Analysis of Geometry and Material Effects for Dropkinson Bar

The reported research is motivated by the need to address a key issue affecting the Dropkinson bar apparatus. This unresolved issue is the interference of the stress wave reflected from the bar-beam boundary with the measurement of the stress-strain response of a material tested in the apparatus. The purpose of the wave beam that is currently connected to the bar is to dissipate the stress wave, but the portion of the wave reflected from the bar-beam boundary is still significant. First, we focused on understanding which parameters affect the reflected wave's arrival time at a strain gauge. Specifically, we used finite-element numerical simulations with the Sierra/SM module to study the effects of various bar-beam connection fixities, alternative wave beam materials, and alternative geometries of the Dropkinson bar system based on a monolithic design. The conclusion of this study is that a partial reflection always occurs at the bar-beam boundary (or, for a monolithic design, at a point where the bar geometry changes). Therefore, given a fixed total length of the bar, it is impossible to increase the reflected wave's arrival time by any significant amount. After reaching this conclusion, we focused instead on trying to minimize the energy of the reflected stress wave circulating up and down through the bar over a relatively long period of time (10 ms). Once again, we used numerical simulations with the Sierra/SM module to investigate the effects of various bar-beam connection fixities, alternative wave beam materials, and parameters of an asymmetric monolithic design of the bar-and-beam system. This study demonstrated that various parameters can significantly affect the energy of the wave reflections, with the difference between best and worst configurations being about one order of magnitude in terms of energy. Based on the obtained results, we conclude with concrete takeaways for Dropkinson bar users and propose potential directions for future research and optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bayesian Calibration of Nuclear Graphite Property Models Accounting for Model Inadequacy and Impacts on Component Performance

Nuclear-grade structural graphite is extensively utilized in the core designs of various advanced nuclear reactors. In the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, including nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity requires accurate models of graphite's thermomechanical response. This report documents the Bayesian calibration of thermomechanical properties for nuclear-grade graphite and their application to graphite component modeling and simulation using the Grizzly code. As part of this work, uncertainty-quantified models were developed for the elastic modulus, coefficient of thermal expansion, irradiation-induced dimensional change, and irradiation-induced creep for graphite grades IG-110, NBG-18, NBG-17, PCEA, and 2114. Using a hierarchical Bayesian approach, multiple experimental data sources were combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due to inadequacies in the model and the inherent spread in the experimental data were quantified for three different models. These uncertainty-quantified models, with a model-form correction, were subsequently applied to a coupled-physics simulation of representative graphite components, revealing that the uncertainties have a large impact on the components' deformation.

36 - MATERIALS SCIENCE↗