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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Fabrication, thermal analysis, and heavy ion irradiation resistance of epoxy matrix nanocomposites loaded with silane-functionalized ceria nanoparticles

This paper describes a detailed understanding of how nanofillers function as radiation barriers within the polymer matrix, and how their effectiveness is impacted by factors such as composition, size, loading, surface chemistry, and dispersion. Here, we designed a comprehensive investigation of heavy ion irradiation resistance in epoxy matrix composites loaded with surface-modified ceria nanofillers, utilizing tandem computational and experimental methods to elucidate radiolytic damage processes and relate them to chemical and structural changes observed through thermal analysis, vibrational spectroscopy, and electron microscopy. A detailed mechanistic examination supported by FTIR spectroscopy data identified the bisphenol A moiety as a primary target for degradation reactions. Results of computational modeling by the Stopping Range of Ions in Matter (SRIM) Monte Carlo simulation were in good agreement with damage analysis from surface and cross-sectional SEM imaging. All metrics indicated that ceria nanofillers reduce the damage area in polymer nanocomposites, and that nanofiller loading and homogeneity of dispersion are key to effective damage prevention. The results of this study represent a significant pathway for engineered irradiation tolerance in a diverse array of polymer nanocomposite materials. Numerous areas of materials science can benefit from utilizing this facile and effective method to extend the reliability of polymer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Monte Carlo characterization of the cosmic ray muon flux in shallow subsurface geological repositories intended for disposal of radioactive materials

Recent challenges in monitoring subsurface geological repositories intended for disposal of radioactive materials such as spent nuclear fuel call for new, innovative concepts that are facility independent, cost-effective, passive, and reliable. Once nuclear material is in place at these facilities, reverifying the inventory may no longer be feasible if continuity of knowledge is lost or unavailable to the inspectors. Using cosmic ray muons may present several potential advantages over conventional photon/neutron signatures, and their use in safeguards applications have only received attention in the past decade. However, there have been limited efforts to explore the integration of cosmic ray muons into repository safeguards and study potential gains, risks, and costs. This paper presents a Monte Carlo-based methodology to characterize the cosmic ray muon flux, including muon angular and energy differential distributions at depths representative of subsurface geological repositories. Since there have been limited measurements at these sites and a measurement made in one site is not always transferable to another site, the objective is to develop an efficient simulation method and useful parametrizations to provide a convenient tool for enabling muon simulations at any geological repository site. It is expected these results will provide a better understanding of how muons can be integrated into an existing geological repository safeguards framework.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Parametric Design Study of a Power Electronics Package for Improving Solder Joint Reliability

The lifetime of a power electronics package is, to a large extent, determined by the reliability of its bonded interfaces under major loading conditions in an operational environment. Based on the application-level requirements of the package, bonded interface material is selected based on the results obtained from accelerated tests such as thermal cycling and power cycling. In addition to evaluating the reliability through accelerated tests, it is important to consider the impact of other component layers on the thermomechanical performance of the interface material, both from a material and geometric perspective. The co-efficient of thermal expansion (CTE) mismatch introduced by the use of different materials within a package and its structural design plays a critical role in determining the interface material reliability. In this paper, we present the results of a parametric modeling study of a power electronics package under thermal cycling in which the materials and geometric design of the different component layers were varied with respect to a baseline design to understand their impact on the reliability of the interface material. We chose the volume-averaged strain energy density per cycle computed at the corner region of the interface material as the metric for the reliability comparisons. Our results indicate that in addition to the CTE mismatch, the stiffness of individual component layers has a major impact on reliability. Among the different baseplates that we studied, aluminum silicon-carbide baseplates offered superior reliability over their copper and aluminum counterparts. We also found that the magnitude of the impact of stiffness variation—amongst the adjacent layers—on the reliability of the solder joint is dependent on the inherent CTE mismatch between the layers.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Parametric Design Study of a Power Electronics Package

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Development of a new control rod drive mechanism design for the ISU AGN-201M reactor

The Aerojet General Nucleonics (AGN) model 201-Modified, known as the AGN-201M reactor, plays an essential role in the educational and research activities at Idaho State University (ISU). The ISU AGN-201M's original Control Rod Drive Mechanism (CRDM) has been in operation for more than fifty years with no large-scale redesigns. The CRDM is required to eject the fuel rods within one second during a SCRAM event (also known as a 'reactor trip') and adjust the control rods' insertion speed, and keeps the rod insertion sequence correct. The existing control rod drive mechanisms meet these criteria but experience a few concerns due to aging. Concerns include complex maintenance and costly repairs for old electromechanical components, rod position feedback errors, and the impediment of the plate during a SCRAM due to binding of the lead screws of the existing mechanism. During a binding event, the drive mechanism becomes locked, preventing the control rod's magnetic plate from moving in or out under the reactor's normal and emergency operating conditions. Although, the binding has no effect on the ability of the rod to exit the core during the SCRAM. To counteract the concerns and issues with the current CRDM, a new design has been proposed using newer components and a simplified design. The new design utilizes more advanced electric and mechanical components that are commercially available. The new CRDM system is divided into four main aspects: (1) control rod movement design (motor, lead screw, guide rods), (2) control rod ejection (springs, electromagnet), (3) control rod position and feedback (position transducer, microswitches), and (4) material selection and structural analysis. The new design aims to reduce the overall complexity and probability of failure to improve the reactor's overall reliability. With proper material selection and improved structural design, the new drives are lighter with little to no change in structural integrity. The new control rod drive mechanism eliminates binding scenarios by using a single lead screw and implementing additional guide rods. An advanced linear position sensor and microswitches replace the existing and aging synchro system for accurate rod position feedback resulting in better reactivity control. The new design meets the reactor's operational limits by having an average reactivity insertion of 0.065% Δk/k per second, which corresponds to a total control rod insertion time of 19.23 s, while the control rod's ejection time remains less than one second during a SCRAM event. The new design ensures the reactor's long-term viability for educational and research activities by increasing the reliability and safety of operation for years to come.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Influence of electronic transport on electrochemical performance of (Cu,Mn) 3 O 4 solid oxide fuel cell cathodes

Alkaline Earth free spinel oxides provide a potential benefit over Sr-doped perovskite-based materials commonly used as electrodes in high-temperature electrochemical energy conversion devices, e.g., solid oxide fuel cells (SOFCs). Sr-segregation is a known issue leading to performance degradation. In this study, Cu x Mn 3-x O 4 (x = 1, 1.2, and 1.5) porous electrodes were examined as SOFC cathodes using electrochemical impedance spectroscopy to investigate the oxygen reduction reaction (ORR) kinetics in relation to the material's intrinsic conductivity, the extrinsic electrode structure, and the cell test design. Similar to the electronic conducting (La,Sr)MnO 3 SOFC cathodes, the ORR kinetics of Cu x Mn 3-x O 4 spinel electrodes was governed by the oxygen adsorption and diffusion at the particle surface as well as the charge transfer at the triple phase boundaries. The overall electrode polarization resistance was highly dependent on contact density with the metallic current collector, active material particle connectivity, electrode thickness, and the intrinsic electronic materials conductivity. Here, we describe the importance of effective electronic charge transport parallel to the electrode surface in maximizing the electrochemically active electrode volume and enhancing electrode performance. We discuss an approach to optimize cell and electrode design with respect to active materials properties. This aspect is critical to ensure reliable evaluation of new materials, since laboratory-scale button-cells typically exhibit a high degree of electrode microstructure (e.g. porosity, thickness) and electrical contact density variation from sample to sample.

(Cu,Mn)3O4↗

DOE OSTI2024

CHARACTERIZATION OF RADIATION DAMAGES TO POSITRON SOURCE MATERIALS

The secondary beam production target at future positron sources at the Continuous Electron Beam Accelerator Facility (CEBAF), the International Linear Collider (ILC) or the Future Circular Collider (FCC), features unprecedented mechanical and thermal stresses which may compromise sustainable and reliable operation. Candidate materials are required to possess high melting temperature together with excellent thermal conductivity, elasticity and radiation hardness properties. In order to substantiate the material choice for the CEBAF and ILC positron sources, the response of candidate materials such as titanium alloys, tungsten, and tantalum to electron beam irradiation was experimentally investigated. CEBAF and ILC expected operating conditions were mimicked using the 3.5 MeV electron beam of the MAMI facility injector. The material degradations were precisely analyzed via high energy X-ray diffraction at the HEMS beamline operated by the Helmholtz-Zentrum Hereon at the PETRA III synchrotron facility. This work reports the results of these measurements and their interpretation.

Lengler, T.↗

DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗

DOE OSTI2026

Dara: Automated Multiple-Hypothesis Phase Identification and Refinement from Powder X-ray Diffraction

Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As a characterization method that only provides structural information, multiple reference phases can often be fit to a single pattern, leading to potential misinterpretation when alternative solutions are overlooked. To ease humans’ efforts and address the challenge, we introduce Dara (data-driven automated Rietveld analysis), a framework designed to automate the robust identification and refinement of multiple phases from powder XRD data. Dara performs an exhaustive tree search over all plausible phase combinations within a given chemical space and validates each hypothesis using the BGMN Rietveld refinement routine. Key features include structural database filtering, automatic clustering of isostructural phases during tree expansion, and peak-matching-based scoring to identify promising phases for refinement. When ambiguity exists, Dara generates multiple hypothesis which can then be decided between by human experts or with further characterization tools. By enhancing the reliability and accuracy of phase identification, Dara enables scalable analysis of realistic complex XRD patterns and provides a foundation for integration into multimodal characterization workflows, moving toward fully self-driving materials discovery.

Biological databases↗

DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Strength distributions of laminated FeNi-based metal amorphous nanocomposite ribbons

Metal Amorphous Nanocomposite (MANC) materials offer low losses at high magnetic switching frequency, enabling high power density motors with increased rotational speed. While MANCs have high strength, they are brittle. The use of motor components such as a rotor consisting of brittle material presents a reliability concern. Here, a promising MANC alloy is subjected to tensile tests and failure is observed with high-speed photography. A method is developed to prepare tensile specimens of laminated MANC and epoxy layers, simulating the stacking of an epoxy-impregnated tape-wound core. Tensile tests are conducted for single layer ribbon and for five- and ten-layer stacks of laminated material with thin layers of thermosetting epoxy. Failure distributions are shown to have increasing Weibull modulus with increasing layer count. The composite MANC material system is modeled using chain-of-bundles models. Using a k-failure model, we show that single ribbon strength distribution data can be used to predict well the failure distribution of laminated stacks. The agreement occurs when the assumed ineffective length, over which load is recovered in a failed layer, is comparable to the observed interlaminar separation length.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Plasma-jet printing of colloidal thermoelectric Bi 2 Te 3 nanoflakes for flexible energy harvesting

Thermoelectric generators (TEGs) convert temperature differences into electrical power and are attractive among energy harvesting devices due to their autonomous and silent operation. While thermoelectric materials have undergone substantial improvements in material properties, a reliable and cost-effective fabrication method suitable for microgravity and space applications remains a challenge, particularly as commercial space flight and extended crewed space missions increase in frequency. This paper demonstrates the use of plasma-jet printing (PJP), a gravity-independent, electromagnetic field-assisted printing technology, to deposit colloidal thermoelectric nanoflakes with engineered nanopores onto flexible substrates at room temperature. We observe substantial improvements in material adhesion and flexibility with less than 2% and 11% variation in performance after 10 000 bending cycles over 25 mm and 8 mm radii of curvature, respectively, as compared to previously reported TE films. Our printed films demonstrate electrical conductivity of 2.5 × 10 3 S m -1 and a power factor of 70 μW m -1 K -2 at room temperature. To our knowledge, these are the first reported values of plasma-jet printed thermoelectric nanomaterial films. This advancement in plasma jet printing significantly promotes the development of nanoengineered 2D and layered materials not only for energy harvesting but also for the development of large-scale flexible electronics and sensors for both space and commercial applications.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Dielectrics Under Extreme Electric Fields: In Situ Studies on Nanoscale Mechanisms (Final Technical Report)

The lack of materials that can function reliably under extreme electric fields is a critical roadblock to achieving higher energy efficiency and extended service lifetime of devices in electricity generation, transmission, and consumption. Materials typically fail at two or three orders of magnitude below their theoretical dielectric breakdown strength. Identifying the origins of premature dielectric breakdown using state-of-the-art characterization tools will, therefore, enable the design and discovery of transformational materials capable of approaching their intrinsic limits. The vast improvement in the resolution power of imaging tools, combined with the recently developed in situ electric biasing technique, has made high resolution observations of dielectric breakdown as it happens possible. The overall goal of the project is to directly image the dynamic processes of defect formation, accumulation, and interaction with preexisting defects (e.g., dislocations, domain walls, and grain boundaries in crystalline dielectric films) under electric fields up to 1,000 MV/m with a temporal resolution better than 5 microseconds. Using the newly acquired, custom-made Hysitron PI95 transmission electron microscopy (TEM) specimen holder, in situ TEM observations of breakdown at the sub nanometer resolution will be made on representative dielectric compounds with progressive complexities: the linear dielectric SiO 2 , CuO, and TiO 2 , the ferroelectric BaTiO 3 nanocrystals and nanocubes. Through direct observation of the breakdown event at high spatial and temporal resolutions, the nanoscale mechanisms for the failure of dielectrics under intense electric fields will be identified. The results of the project will be applied to the design and processing of new dielectric materials with higher efficiency, improved reliability, and a prolonged lifetime. Such new dielectrics are urgently needed for modernizing energy infrastructures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Highly Enhanced Curie Temperature in Ga-Implanted Fe3GeTe2 van der Waals Material

Among many efforts in the research of van der Waals (vdW) magnetic materials, increasing the Curie temperature above room temperature has been at the center of research in developing spintronics technology using vdW materials. Here an effective and reliable method of increasing the Curie temperature of ferromagnetic Fe3GeTe2 vdW materials by Ga implantation is reported. It is found that implanting Ga into Fe3GeTe2 by the amount of 10-3 Ga Å-3 could greatly enhance the Fe3GeTe2 Curie temperature by almost 100%. Spatially resolved microdiffraction and element-resolved X-ray absorption spectroscopy show little changes in the Fe3GeTe2 crystal structure and Fe valence state. In addition, the Ga implantation changes the Fe3GeTe2 magnetization from out-of-plane direction at low temperature to in-plane direction at high temperature. The result opens a new opportunity for tailoring the magnetic properties of vdW materials beyond room temperature.

Yang, M↗

DOE OSTI2025

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. Here, this study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Della Pia, Flaviano [Univ. of Cambridge (United Ki↗

DOE OSTI2026

Ultra-low thermal resistance and pressure drop copper and copper-tungsten diamond-shaped pin fin cold plates for liquid cooling of electronics

Modern and future data centers face increasing cooling challenges due to increasing chip thermal design power and die size, along with the need to reduce energy consumption used for cooling. High performance cooling solutions that maintain a low chip junction temperature are needed to ensure electronics reliability. This work develops an ultra-low thermal resistance and low pressure drop 75 mm × 75 mm cold plate, intended for next-generation electronics cooling. The cold plate features an array of diamond-shaped pin fins and integrated copper tungsten heat spreader, selected for its low coefficient of thermal expansion which reduces thermomechanical deformation and allows for closer integration of the cold plate with silicon dies. Starting with 300 candidate designs, three-dimensional computational fluid dynamics simulations predict the thermal-hydraulic performance of cold plate subsections. The highest performing geometries are evaluated with high fidelity simulations. Four cold plates are manufactured for experiments: three with diamond-shaped pin fins and one with straights fins for comparison purposes. The cold plates are fabricated from copper-tungsten (CuW), copper (Cu), or aluminum-silicon-magnesium alloy (AlSi10Mg). The diamond-shaped pin fins achieve a roughly 15 % lower thermal resistance compared to the conventional straight fin microchannel. The highest performing design achieves a chip-to-coolant (including thermal interface material) thermal resistance of 9.0 K/kW in CuW and 6.9 K/kW in Cu under a 1 kW heat load with an inlet-to-outlet pressure drop of 9.0 kPa and water as the working fluid. This work demonstrates ultra-low thermal resistance and pressure drop cold plates for large die, high heat load applications, and shows that CuW is an attractive cold plate material for improved reliability in next generation data center cooling.

Coefficient of thermal expansion↗

DOE OSTI2023

Evaluation of the Reconstruction Accuracy of the Ultrasound Model–Based Image Reconstruction (U-MBIR) Method for Concrete to Optimize Damage Detection

Reinforced concrete is a critical structural material used to construct nuclear power plants (NPPs). As such, its safety and performance must be thoroughly examined throughout the life cycle of the NPP infrastructure system. Ultrasonic measurements have been an industry standard for both surface and subsurface inspections. To support the development of these techniques, Oak Ridge National Laboratory (ORNL) has researched and developed advanced image reconstruction algorithms to capture internal damage. The results and discussion presented herein summarize the current state of the ultrasonic model–based iterative reconstruction (U-MBIR) algorithm developed at ORNL. In the work documented in this report, the U-MBIR methodology was applied to four sets of ultrasonic data collected from concrete specimens. The results demonstrate that the U-MBIR algorithm can successfully detect defects within the four concrete samples. The reconstruction images help identify the specimen thickness, regions of delamination, and location of rebar embedded within the concrete. The reconstruction images allow engineers and technicians to characterize the internal defects within concrete specimens and structural members. Ultimately, this knowledge can guide engineers in making informed decisions regarding the performance, safety, and reliability of structural materials (i.e., reinforced concrete) throughout the life cycle of NPPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Evidence of lithium mobility under neutron irradiation

Understanding the evolution of intermetallic materials in high-radiation environments is of great importance for fusion science and national security. Tritium ( 3 H) and lithium ( 6 Li, 7 Li) transport within neutron irradiated claddings coated with aluminide (FeAl3) has been investigated using state-of-the-art multimodal imaging. Specifically, scanning electron microscopy – focused ion beam (SEM-FIB) was used to prepare irradiated coating lift-out samples for follow-on microanalysis. Here, scanning transmission electron microscopy (STEM) was used to acquire atomic-scale information on the carbonaceous structure and elemental mapping. Atomic force microscopy (AFM) was used to determine lift-out dimensions nondestructively. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) spectral and depth profiling show unexpected lithium isotopic distributions in the irradiated cladding, raising an important evidence of possible light isotope mobility within the cladding under elevated temperature and irradiation. ToF-SIMS three-dimensional chemical mappings of mid- and bottom-cladding coatings show light isotopic (e.g., 3 H, 6 Li, 7 Li) distributions in the irradiated coating and give new insights into the fundamental mechanism related to transport mechanisms within the cladding. Multimodal imaging is power to link microstructure, chemistry, and nanoscale defects that impact reliability of these materials. Furthermore, chemical mapping offers observations of the microstructural evolution due to irradiation and provides insights into unexpected material transport under extreme conditions.

36 MATERIALS SCIENCE↗