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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Probabilistic constrained Bayesian inversion for transpiration cooling

Abstract To enable safe operations in applications such as rocket combustion chambers, the materials require cooling to avoid material damage. Here, transpiration cooling is a promising cooling technique. Numerous studies investigate possibilities to simulate and evaluate the complex cooling mechanism. One naturally arising question is the amount of coolant required to ensure a safe operation. To study this, we introduce an approach that determines the posterior probability distribution of the Reynolds number using an inverse problem and constraining the maximum temperature of the system under parameter uncertainties. Mathematically, this chance inequality constraint is dealt with by a generalized polynomial chaos expansion of the system. The posterior distribution will be evaluated by different Markov chain Monte Carlo based methods. A novel method for the constrained case is proposed and tested among others on two‐dimensional transpiration cooling models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Investigation of pressure-controlled injection molding on the mechanical properties and embodied energy of recycled high-density polyethylene

Manufacturing with secondary feedstock has been identified as an effective strategy to improve plastic circularity. However, product quality inconsistencies arise due to variations in molecular weight, rheology, and mechanical properties. This work evaluates the processing of recycled high-density polyethylene using pressure-controlled injection molding with a focus on processing behavior and energy consumption. Further, the effects of injection velocity, packing pressure, and transfer position are benchmarked against a conventional velocity-controlled process. The experimental results show that the novel process control strategy significantly affects the mechanical properties, in-mold rheology, and energy consumption. Parts fabricated using pressure-controlled injection molding showed higher tensile properties due to increased macromolecular orientation. Additionally, reduced energy was used due to lower melt pressures required to completely replicate the cavity geometry. The results demonstrate the potential of the technology to support increased utilization of secondary feedstock and reduced carbon footprint.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural Effects of Postulated Hydrogen Explosions in Process Piping and Vessels - 20274

At Savannah River Site (SRS), preparations to startup new liquid waste operations and recent advances in understanding thermolytic hydrogen generation have led to several recent studies on the structural effects of postulated hydrogen explosions. This paper reports on seven representative piping and vessel cases that are evaluated for deflagrations, detonations, and deflagration-to-detonation transition (DDT) assuming the initial mixture is stoichiometric hydrogen and air. The evaluations are based on the approach used by the Department of Defense for analyzing structures subjected to accidental explosions and include inelasticity, dynamic structural amplification, and material strain-rate effects. Evaluation criteria consider the potential for repeated explosions causing fatigue but also consider that some degree of permanent plastic deformation is acceptable as long as rupture is prevented. Specific conclusions depend on the assumed pre-ignition pressure. If the pre-ignition pressure is atmospheric and if the components are designed to a code from the American Society of Mechanical Engineers, the components evaluated are expected to plastically deform but not rupture under the explosion scenarios considered. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Exact statistics of helical wormlike chains with twist-bend coupling

Here, we present a solution for the Green's function for the general case of a helical wormlike chain with twist-bend coupling and demonstrate the applicability of our solution for evaluating general structural and mechanical chain properties. We find that twist-bend coupling renormalizes the persistence length and the force-extension curves relative to wormlike chains. Analysis of intrinsically twisted polymers shows that incorporation of twist-bend coupling results in the oscillatory behavior in principal tangent correlations that are observed in some studies of synthetic polymers. The exact nature of our solution provides a framework to evaluate the role of twist-bend coupling on polymer properties, such as DNA bound to histones and motivates the reinterpretation of existing biopolymer experimental data.

Ghosh, Ashesh [University of California, Berkeley,↗
DOE OSTI2025

A model to assess Zircaloy’s mechanical property changes following a transient beyond critical heat flux

Maintaining the integrity of nuclear fuel rods is essential for ensuring public health and safety in nuclear power generation. During reactor operation, this integrity is confirmed by demonstrating compliance with established regulatory acceptance criteria. For moderate-frequency events, such as limiting transients and anticipated operational occurrences (AOOs), the current fuel integrity criterion is based on preventing boiling transition. This criterion assumes that prevention of boiling transition will prevent excessive cladding heating and, thus, fuel failure during normal operations. While conservative, this approach places significant constraints on core design, fuel cycle economics, and a plant’s ability to perform major power uprates, leading to suboptimal fuel utilization and inefficient carbon-free energy production. A more efficient approach could be achieved by revising the failure criterion to a material-specific limit rather than strictly preventing the boiling transition, since boiling transition per se is not a cause of fuel cladding failure. Here, as a result, a new licensing framework based on material properties, termed time-at-temperature (t@T), is needed. This approach would allow for brief periods of post–critical heat flux operation during an AOO without compromising safety. Implementing the t@T licensing strategy requires a robust technical foundation in material properties, which must be established through comprehensive data collection on both unirradiated and irradiated fuel and cladding materials. This foundation would enable the development of a safety basis that ensures safe operation while providing greater flexibility and efficiency for reactor operation. This paper documents a thorough review of the available data to establish a baseline knowledge that can inform the development of cladding mechanical models, as well as identify experimental data gaps that need to be addressed in future research. Machine learning and data informatics were utilized to extract the importance of parameters on the t@T parameter. Industry tools were used to perform baseline analyses to define the relevant transient conditions for data analysis. The subsequent review successfully identified applicable experimental data, as well as sufficient data to evaluate changes in cladding mechanical properties following an AOO transient. Rather than developing new models, this work coupled existing irradiation annealing and recrystallization models to calculate changes in hardness, yield stress, and ultimate tensile stress following an AOO event. The findings from this review were summarized to highlight the experimental data needs required to fill remaining gaps and support the development of future t@T licensing methodologies.

Cladding performance↗
DOE OSTI2025

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Si-Cr-Al-Mn Alloy for High Specific Resistivity

Laboratory material produced in budget period one met the target resistivity, mechanical and magnetic requirements for the Go/No-Go decision to move to industrial trials. The chosen chemistry settled on a high Cr strategy, with moderate Mn and Al additions, providing a good comprise on core loss and induction with minimal impact on mechanical properties, important to successful downstream processing. Industrial trials began in budget period two with the chosen chemistry, referred to as Alloy X. Difficulties occurred during initial hot rolling trials. Reheating the material using the standard NOES practice caused slab cracking from high thermal gradients in areas exposed to the roof burners, this was solved using a modified reheat practice. High Cr caused poor dynamic recrystallization during hot rolling, which was solved using a modified hot rolling practice. The high Cr content of the steel also caused poor decarburization during final annealing, which necessitated lowering the melt carbon aim for the final heat, together with a modified decarburization practice. Steel was finished to final thicknesses of 0.20 – 0.50 mm and evaluated for magnetic and mechanical properties. Although the target core loss for the 0.25 and 0.35 mm material was not achieved, significant reductions in high frequency core loss were measured, compared to equivalent commercially available material. Alloy X at 0.35 mm showed a 26 % and 23 % improvement at 400 HZ and 1000 Hz respectively, over Cliffs’ M-19 (0.35 mm) commercially available NOES. At 0.25 mm, Alloy X showed a 23 % and a 26 % improvement at 400 HZ and 1000 Hz respectively, over Cliffs’ HF-10 (0.25 mm) commercially available NOES. The 0.25 mm product was chosen for motor efficiency evaluation. ORNL collaborated with Cleveland-Cliffs (CC) to build, assemble, and test two 5HP motors: a baseline motor with M19 steel and a motor made with high efficiency steel (Alloy X) developed for the project. Overall, results were as expected with comparable performance at low speeds, and with more than 8% efficiency improvement for high speeds. Increased motor steel efficiency at high frequencies not only results in direct efficiency improvements but can yield reductions in motor size and cost by facilitating higher operation speeds, or by increasing the number of poles in the machine. This allows the production of more power-dense motors which are sometimes avoided with conventional material due to increased core losses. The material developed on this project provides more viable options for achieving improved motor efficiency or reduced motor size and cost.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanically Robust Bismuth-Embedded Carbon Microspheres for Ultrafast Charging and Ultrastable Sodium-Ion Batteries

Advancements in the development of fast-charging and long-lasting microstructured alloying anodes with high volumetric capacities are essential for enhancing the operational efficiency of sodium-ion batteries (SIBs). These anodes, however, face challenges such as declined cyclability and rate capability, primarily due to mechanical degradation reduced by significant volumetric changes (over 252%) and slow kinetics of sodium-ion storage. Herein, we introduce a novel anode design featuring densely packed bismuth (Bi) embedded within highly conductive carbon microspheres to overcome the aforementioned challenges. Remarkably, the high loading Bi anode within carbon microspheres with a high tap density of 2.59 g cm -3 possesses significant mechanical strength exceeding 590 MPa and limits volume swelling of only 10.9% post-sodiation. This anode demonstrates a high volumetric capacity (908.3 mAh cm -3 ), ultrafast chargeability (200 A g -1 , full charge/discharge in just 5.5 s), and outstanding cyclability over 12,000 cycles and maintains exceptional cycling stability even at -30 °C. The full cell paired with a Na 3 V 2 (PO 4 ) 3 cathode retains over 80% capacity after 600 cycles at 36 C, demonstrating a remarkable rate capability of 126 C (full charge/discharge in 28.6 s). Our comprehensive experimental evaluations and chemo-mechanical simulations shed light on the mechanisms underpinning the anode's superior performance. In conclusion, this development marks a significant advancement in the design of durable and fast-charging anodes for high-performance SIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

Ultrasonic Elastography for Nondestructive Evaluation of Dissimilar Material Joints

Dissimilar material joints or multilayered metals have become inevitable in the manufacturing industry due to the increasing demand for multifunctional materials with variable mechanical, thermal, or electrical characteristics in a single assembly. Lattice mismatch of materials at the interface of dissimilar materials leads to inferior mechanical characteristics. In particular, the mismatch in elastic properties indicated by a large initial elastic deformation is critical to determine the extent of variation in stress. However, nanoindentation, the most common and accepted technique to measure elastic modulus, is destructive, time-consuming, and can only examine mechanical properties within a limited area. A non-invasive elastographic mapping technique evaluates the mechanical properties using ultrasonic elastography to study incompressibility. The dissimilar joint between steel and copper was obtained via friction stir welding. The variation of the stress developed at the welded joint of the two different metals was evaluated from the dynamic bulk modulus map. A tensile test of the involved workpiece confirmed a good agreement with our analysis based on the dynamic bulk modulus elastographic mapping results. This study provides a rapid and non-invasive technique for the bulk metallurgic elastic modulus inspection to overcome the limitations of conventional methods.

Jin, Yuqi↗
DOE OSTI2021

Position-specific isotope effects during alkaline hydrolysis of 2,4-dinitroanisole resolved by compound-specific isotope analysis, 13 C NMR, and density-functional theory

Compound-specific isotope analysis (CSIA), position-specific isotope analysis (PSIA), and computational modeling (e.g., quantum mechanical models; reactive-transport models) are increasingly being used to monitor and predict biotic and abiotic transformations of organic contaminants in the field. However, identifying the isotope effect(s) associated with a specific transformation remains challenging in many cases. We describe and interpret the position-specific isotope effects of C and N associated with a SN 2 Ar reaction mechanism by a combination of CSIA and PSIA using quantitative 13 C nuclear magnetic resonance spectrometry, and density-functional theory, using 2,4-dinitroanisole (DNAN) as a model compound. The position-specific 13 C enrichment factor of O–C 1 bond at the methoxy group attachment site (ε C1 ) was found to be approximately -41‰, a diagnostic value for transformation of DNAN to its reaction products 2,4-dinitrophenol and methanol. Theoretical kinetic isotope effects calculated for DNAN isotopologues agreed well with the position-specific isotope effects measured by CSIA and PSIA. This combination of measurements and theoretical predictions demonstrates a useful tool for evaluating degradation efficiencies and/or mechanisms of organic contaminants and may promote new and improved applications of isotope analysis in laboratory and field investigations.

13C NMR↗
DOE OSTI2024

Rapid Design of Cost-Effective Refractory High Entropy Alloys Strengthened by Precipitation

Funded by the ARPA-E ULTIMATE program, this project aims to develop cost-effective refractory high entropy alloys (RHEAs) for gas turbine blades applications at 1300 degree Celsius and above. The alloy design focuses on carbides precipitation strengthening in a strong and ductile solid solution BCC matrix. The goal is to achieve balanced mechanical properties including room temperature ductility & fracture toughness and high temperature strength and creep resistance, while maintaining comparable oxidation resistance and densities to Ni-base superalloys. To accelerate alloy design, multiscale modeling including CALPHAD and first-principles density functional theory (DFT) calculations and machine learning are performed. Specifically, high throughput phase diagram calculations and screening are carried out using CALPHAD; DFT calculations are performed to predict intrinsic ductility, grain boundary strengthening potential, coefficient of thermal expansion (CTE) and temperature-dependent elastic constants. Temperature dependent yield stress, creep strain and CTE are also predicted using machine learning. Down-selected alloys are synthesized in small buttons of about 250g using arc melting for rapid evaluation on microstructure and mechanical properties before employing plasma arc melting and additive manufacturing for producing large ingots. Preliminary computational and experimental results of this project will be presented and future direction in RHEA development will be discussed.

high temperature materials↗
DOE OSTI2025

Uniform Mechanical Loading Can Test for Nonuniform Loading Durability

In this work, we present a method to evaluate the equivalency between any module mechanical loading conditions. The method is developed to address the specific failure mode of glass fracture and is based on Weibull analysis and weakest link theory. It considers the varying stress profile across the module to calculate the probability of glass fracture, which is used as the metric of equivalency. An idealized nonuniform loading scheme is employed to demonstrate the method and introduce the concept of the equivalent uniform load factor: a factor applied to the maximum pressure of the nonuniform load to obtain the equivalent uniform load value. It is demonstrated that this factor is less than unity for all nonuniform load cases considered, including snow and various characters of wind loading. These significant results suggest that uniform loading may be reliably, and practically, employed to evaluate photovoltaic module glass for nonuniform loading durability.

14 SOLAR ENERGY↗
DOE OSTI2022

Baseline Characterization Database Verification Report – 2114 Billet A20568

This ECAR provides the results of a validity evaluation of the physical and mechanical property data collected on a billet of nuclear-grade graphite (i.e., 2114 Billet A20568) in support of the ART Baseline Graphite Characterization Program.1,2 Millions of raw data points have been collected during testing and quantification analyses for these billets. The summary scalar property values and supplementary traceability data are collected into comprehensive spreadsheets. Data sets are composed of single billets of graphite for any given grade, organized by mechanical test-specimen type, and further subdivided into individual spreadsheet tabs according to the specific test or evaluation being performed. A direct analysis of properties was not conducted, and this report does not provide information on the validity or performance characteristics of the graphite itself. Rather, this report is intended as a verification of the completeness of actual data collected in accordance with PLN-3467, “Baseline Graphite Characterization Plan: Electromechanical Testing,”3 and their representation of the measurement and test results with sole regard to the graphite billets under evaluation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

ATF Cladding Mechanical Properties Report: Capability Demonstration

This report documents mechanical testing capability demonstration activities performed in fiscal year (FY)2025 at Oak Ridge National Laboratory(ORNL)on chromium-coated (Cr-coated) and uncoated advanced zirconium alloy claddings irradiated in the High Flux Isotope Reactor (HFIR) to approximately 4 displacements per atom (dpa), corresponding to ~13GWd/t burnup. Specimens were prepared in axial tension (ATT) and ring tension (RTT) geometries, and passive silicon carbide(SiC)thermometry (TM) was employed to determine irradiation temperatures, which averaged 38–43 °C below the 330 °C design target. Mechanical testing at ambient temperature demonstrated the expected irradiation-induced hardening, with yield strength(YS)and ultimate tensile strength(UTS)values increasing substantially relative to unirradiated counterparts. However, this strengthening was accompanied by a reduction in ductility, as indicated by lower uniform and total elongations(UE and TE). Both coated and uncoated claddings exhibited similar mechanical response, though Cr-coated specimens showed surface cracking perpendicular to the loading direction, attributable to the hardness mismatch between the coating and substrate. Fracture in all cases remained ductile, and no coating spallation was observed following HFIR irradiation. Complementary efforts were directed toward the fabrication of test specimens from commercially irradiated cladding (rod 47I, ~31.1 GWd/t average burnup). Axial sectioning and computer numerical control(CNC)machining successfully produced ATT geometries suitable for benchmarking against HFIR-irradiated specimens. This capability enables direct comparison of cladding behavior between test reactor and commercial reactor environments, thereby supporting the validation of HFIR as a surrogate irradiation platform for accident tolerant fuel (ATF) development. Once HFIR irradiations are completed in FY26,the relevant comparison tests will be completed. Collectively, the FY 2025 PIE campaign has provided mechanical performance data for irradiated advanced claddings The demonstrated capabilities support the framework for mechanical testing and further evaluations in subsequent years. These efforts will represent an important contribution toward the licensing and deployment of Cr-coated zirconium alloy cladding as a near-term ATF solution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Assembling Phenothiazine into a Porous Coordination Cage to Improve Its Photocatalytic Efficiency for Organic Transformations

Abstract Photo‐catalysis by small‐molecules is often limited by catalyst degradation and low electron‐transfer efficiency. Herein we report a stable N‐phenyl‐phenothiazine (PTH)‐derived porous coordination cage (PCC) as a highly efficient photocatalyst. By the incorporation of the photocatalytic PTH moiety into a PCC, aggregation‐induced quenching (AIQ) was shown to be reduced. An improvement in catalyst stability was discovered, ascribed to the synergistic effects of the PTH moieties. The catalyst, operating through a photolytic single‐electron transfer, was utilized for photo‐catalyzed dehalogenation and borylation. Evaluation of the catalytic mechanism in the borylation reaction showed that the improved performance results from the more efficient formation of the electron donor‐acceptor (EDA) complex with the cage. This discovery provides a potential strategy to improve the photophysical properties and stabilities of small‐molecule organic photocatalysts via supramolecular chemistry.

Chemistry↗
DOE OSTI2025

Stability and Performance of 3d Transition Metal Carbo‐Sulfides: A Density Functional Theory Exploration for Li‐Ion Battery Anodes

As the demand for high-performance and reliable energy storage devices continues to rise, identifying new anode materials is crucial for advancing Li-ion battery (LIB) technology. Inspired by recent experimental breakthroughs in synthesizing two-dimensional transition metal carbo-chalcogenides (2D-TMCCs), density functional theory calculations are performed to systematically explore their sulfide variants (TM 2 S 2 C) spanning all 3d transition metals in three possible phases. Through comprehensive evaluations of thermodynamic, dynamic, mechanical, and thermal stabilities, seven stable 2D-TMCC candidates are identified, four of which exhibit superior battery performance. Notably, V-based 2D-TMCCs across all three phases deliver moderate open-circuit voltages (OCV), efficient Li diffusion, and substantial capacities, making them promising candidates for industrial applications without requiring specific phase controls. A Cr-based 2D-TMCC (with sulfur atoms above carbon atoms) offers the highest capacity of 515.40 mAh g −1 , the lowest Li diffusion barrier, and an optimal OCV, highlighting its appealing potential as an anode material for LIBs. Furthermore, significant Li–Li spacing and pronounced electron delocalization in these four 2D-TMCCs suggest a reduced risk of dendrite formation. This work expands the 2D-TMCC family and identifies up-and-coming candidates for next-generation LIB anodes.

anode materials↗