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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Bayesian discovery of optimal reduced order models from mechanistic and experimental data: A case study of Pd penetration in TRISO fuels using BISON

TRistructural ISOtropic (TRISO) particles rely on a silicon carbide (SiC) layer as the primary structural material and barrier to metallic fission products (FPs) release. Accurate prediction of palladium (Pd) transport and penetration is therefore critical for qualifying TRISO fuels for advanced reactors. The empirical correlation for Pd penetration in BISON is derived from historical particle-fuel data, but cannot explain the large scatter in the experimental data that arises from varying experimental conditions. To aid fuel qualification, we previously developed a mechanistic reduced order model (ROM) using BISON that resolves these dependencies. Here, in this work we build on that mechanistic ROM and perform validation and quantify its uncertainty using Bayesian uncertainty quantification (UQ). calibration against a suite of in-pile and out-of-pile experiments spanning particle compositions, geometries, and operating conditions, and we benchmark it against the empirical correlation. Bayesian UQ identifies influential parameters, calibrates them to data, and yields predictive intervals. Results show that while the empirical correlation can be tuned to fit a single experiment type, it transfers poorly; the mechanistic ROM sustains accuracy with credible uncertainty across disparate conditions. This demonstrates a practical path—via Bayesian UQ applied to mechanistic ROMs—to leverage single-effect experiments for inferring in-reactor behavior and supporting TRISO fuel qualification.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Challenges and Opportunities in the Enzymatic Recycling of Nylons

Enzymatic depolymerization has the potential to contribute to nylon waste recycling. However, the implementation of a viable industrial process still lags far behind progress in enzymatic polyester recycling. Here we review the current biocatalytic nylon recycling landscape, highlighting biochemical, structural, and materials science barriers that currently limit depolymerization extents. We detail efforts to identify, engineer, and characterize new nylon depolymerases, where currently even the best biocatalysts rarely exceed ~1 wt% conversion of solid polymer to products. Based on our analyses, we suggest that limited substrate accessibility due to substrate crystallinity and hydrogen bonding, rather than intrinsic enzyme inefficiency or instability, is the primary bottleneck to enhanced depolymerization. Guided by successes in polyester enzymatic recycling, we outline a research roadmap combining nylonase engineering with polymer pretreatment, chemo-enzymatic cascades, and process analyses to accelerate development of viable enzymatic nylon recycling processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Knowledge gaps for neuromorphic ionic computing

BACKGROUND Neuromorphic computing, inspired by the human brain’s ability to process information efficiently, represents a transformative approach to computation. In this Review, we explore the emerging field of neuromorphic ionic computing, which leverages ionic conduction and coupling to mimic neural processes, and identify critical knowledge gaps that must be addressed to realize its full potential. A central theme of the discussion is energy efficiency, a challenge that is both a limitation and an opportunity for this technology. Although complementary metal-oxide semiconductor (CMOS)–based neuromorphic technologies have made strides in scaling to billions of neurons and are increasingly applied in artificial intelligence and numerical computing, they remain orders of magnitude behind the human brain in terms of connectivity and energy efficiency. Neuromorphic ionic computing promises to overcome these limitations by leveraging the distinct architectural and operational principles of the brain. Our brains achieve this energy efficiency by combining several key features: using the same network elements to store and process information; using an incredibly complex and massively interconnected three-dimensional (3D) network of locally active elements that enables sparsity, robustness in the presence of noise, adaptation, and life-long learning; computing at comparatively low voltage and frequency; and last, taking advantage of a plethora of ions and small molecules as information carriers. Here, we propose that ionic computing systems can take advantage of similar features to achieve substantial gains in energy efficiency. ADVANCES Since the first reports of neuromorphic ionic behavior in nanofluidic channels, we have witnessed an explosion of reports that used ionic devices to produce synaptomimetic behaviors. However, achieving the goals of ionic computing requires not only implementation of much more sophisticated device functionality but also overcoming fundamental barriers in materials science, device architecture, and system integration. Current ionic devices, even those incorporating state-of-the-art materials, still suffer from limited functionality and stability, which restrict their performance and increase energy demands. Developing new materials with enhanced ionic properties is essential to overcome these limitations. Similarly, the design of neuromorphic devices must evolve to leverage the particular advantages of ionic processes. Existing architectures often follow a single-information-carrier logic of conventional electronics or are constructed of mesoscale fluidics, failing to capitalize on the energy-efficient mechanisms inherent to ionic systems or implement the multiple-information-carrier paradigm. Current neuromorphic chips focus on large-scale networks of analog memory elements based on mechanisms such as charge trap (flash), filamentary, phase change, or spin, which are built on top of a network of artificial CMOS neurons. Although such prototype networks have achieved impressive performance, it is difficult to envision how they can implement the key features such as massive connectivity, sophisticated plasticity, adaptability, sparsity, and “multichromatic” computing. Although small-scale devices have demonstrated promising results, integrating them, maintaining energy efficiency, and implementing temperature control as systems grow in complexity and size to computationally relevant scale remain major hurdles. Furthermore, interfacing neuromorphic ionic devices with existing computing technologies presents technical and conceptual challenges that will require innovative approaches that combine insights from neuroscience, materials science, and engineering. OUTLOOK Despite these challenges, the potential impact of neuromorphic ionic computing is profound with potential applications ranging from artificial intelligence to robotics and beyond. We also argue that neuromorphic ionic computing systems should not, at least in the beginning, compete with CMOS technologies but rather should focus on applications that require extreme energy efficiency with chemical and/or biological compatibility, such as biomedical applications (for example, brain-computer interfaces), environmental monitoring, and agricultural and food applications. Ultimately, this Review highlights the crucial role of interdisciplinary collaboration in advancing the field. Neuromorphic ionic computing is not merely a technological innovation; it represents a substantial step toward sustainable computation, aligning with the growing demand for energy-conscious solutions in a world that is increasingly reliant on data and computation.

Neuromorphic↗
DOE OSTI2022

Direct Fabrication of Vertically Stacked Double Barrier Tunnel Junctions Based on Graphene and h-BN

Direct manufacturing of two-dimensional material-based double barrier (DB) tunnel junctions, based on a lithography-free approach was developed. Graphene/h-BN/Graphene/h-BN/Graphene devices were deposited on Si/SiO2 substrates by employing a plasma enhanced chemical vapor deposition technique in a sequential manner. DB tunneling junctions with varying barrier widths (by varying the thickness of the second graphene layer) were studied. Samples were characterized using Raman, Atomic Force Microscopy and X-ray photoemission spectroscopy. The I–V characteristics of tunneling current showed resonant tunneling behavior at room temperature with a negative differential conductance. The behavior could be explained with quantum mechanical double barrier tunneling model in which analytic solutions to Schrödinger’s equation were obtained in each region of the system. Resonances in transmission probability coefficient for varying barrier widths were evaluated and compared with the experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic tunnel junctions with voltage tunable interlayer coupling for memory and sensor applications

Various examples are provided for magnetic tunnel junctions and applications thereof. In one example, a magnetic tunnel junction (MTJ) device includes a first ferromagnetic (FM) layer; a gadolinium oxide (GdOX) tunnel barrier disposed on the first ferromagnetic layer; and a second FM layer disposed on the GdOX tunnel barrier. In another example, a perpendicular MTJ (pMTJ) device includes a first layer including a magnetic material; a tunnel barrier disposed on the first layer to form the pMTJ; and a second layer including the magnetic material, the second layer disposed on the tunnel barrier.

Wang, Weigang↗
DOE OSTI2021

Mexican-hat potential energy surface in two-dimensional III 2 -VI 3 materials and the importance of entropy barrier in ultrafast reversible ferroelectric phase change

First-principles calculations reveal a Mexican-hat potential energy surface (PES) for two-dimensional (2D) In 2 Se 3 . This unique PES leads to a pseudo-centrosymmetric paraelectric β phase that resolves the current controversy between theory and experiment. We further show that while the α-to-β (ferroelectric-to-paraelectric) phase transition is fast and coherent, assisted by an in-plane shear phonon mode, a random distribution of the atoms in the trough of the PES acts as an entropy barrier against the reverse β-to-α transition. This will be the origin of the speed limitation of current In 2 Se 3 ferroelectric devices. Furthermore, if one orders the β phase (due to the formation of in-plane ferroelectric domains), the reverse transition can take place within tens of picoseconds in the presence of a perpendicular electric field. Finally, the Mexican-hat PES is a general feature for the entire family of 2D III 2 -VI 3 materials. Our finding offers a critical physical picture in controlling the ultrafast reversible phase transition in 2D In 2 Se 3 and other III 2 -VI 3 materials, which will benefit their practical industrial development for advanced ferroelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

Disordered rocksalt (DRX) Li-rich transition metal (TM) oxides, especially those based on Mn, are prospective high-energy-density cathode materials for the next generation of Li-ion batteries that use earth abundant metals. Fluorine substitution on the oxygen sublattice has been shown to reduce oxygen redox by lowering the average anion valence and increasing the amount of redox-active TM, and simultaneously improve energy density, average voltage and capacity retention. While these benefits of fluorination are well established, it is not well understood how F affects Li transport and therefore the rate performance of Mn-based DRX cathodes. Herein, we investigate the effects of both F substitution and the accompanying Li-excess on Li migration barriers using first-principles calculations. Finally, we demonstrate that F has a small negative effect on Li migration barriers while Li-excess decreases Li migration barriers. Because fluorination enables more Li-excess, these results do not predict any detrimental impact on Li transport.

25 ENERGY STORAGE↗
DOE OSTI2024

Effect of supplementary cementitious materials on the degradation of cement-based barriers in radioactive waste repository: A case study in Korea

This study focuses on investigating the chemical degradation characteristics of cementitious barriers used in low- and intermediate-level radioactive waste repository by reactive transport modeling. The impact of the blending with supplementary cementitious materials (SCMs) in the barriers on the chemical degradation was evaluated to find the optimum barrier design. A number of different barrier designs were examined by replacing ordinary Portland cement (OPC) by SCMs (i.e., fly ash, silica fume, and blast-furnace slag). The simulation results showed that silica fume blended barrier has better durability against chemical degradation by rainwater compared to fly ash or blast-furnace slag blended barriers. In addition, the chemical durability of silica fume-based barrier increased with increasing replacement level up to about 20 %. It seems that the amount of formed calcium silicate hydrate (CSH) in the initial cement-based barrier highly affects the overall chemical durability. The newly developed reactive transport model demonstrated its capability for understanding the barrier performance and investigating the optimal design of the barrier system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Cracking the code of multi-layer films to promote circularity in single-use plastic packaging

Multi-layer film packaging (MLF) revolutionized food preservation by combining diverse material layers to optimize barrier properties, mechanical strength, and shelf-life. These materials are essential for transporting perishables across various climates and allow for access to fresh goods in “food deserts”, but they pose significant recycling challenges due to their structural complexity. This perspective examines key structure-property relationships governing barrier performance and highlights innovations in material design. We explore how machine learning can predict performance metrics and propose recyclable alternatives, integrating data-driven approaches with material science insights. By challenging the status quo of MLF design, we advocate for circularity in food packaging, inspiring innovation at the intersection of sustainability, material science, and artificial intelligence.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Density Functional Theory Analysis of Candidate Tritium Permeation Barriers for Vanadium Alloys as a Fusion Structural Material

Vanadium alloys are being considered as a candidate structural material for the breeder blanket component of future fusion reactors due to their good thermal conductivity, low activation, and chemical compatibility with FLiBe. However, vanadium has a high hydrogen solubility, resulting in hydrogen diffusion and trapping in the vanadium structural alloy and lower than expected tritium breeding ratios. To mitigate the permeation of hydrogen into the structural alloy, a tritium permeation barrier will be coated onto the vanadium alloy. Multiple materials have been proposed as candidate tritium permeation barriers, but the extent to which each of these materials impacts hydrogen diffusion and trapping is still unknown. In this project, we perform atomic-scale calculations to narrow down the list of potential tritium permeation barrier candidates and to understand the mechanisms through which hydrogen diffusion is affected in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Li + Diffusion in Amorphous and Crystalline Al 2 O 3 for Battery Electrode Coatings

Al 2 O 3 is often applied protectively to lithium-ion battery anode and cathode materials to inhibit surface degradation, suppress dendrite formation, and relieve mechanical stresses. Given the very high intrinsic band gap and diffusion barrier of the material, the mechanism that allows Li diffusion through these coatings is not well understood, and widely varying laboratory results indicate that there may be dependencies on morphology and stoichiometry. Using nudged elastic band calculations and ab initio molecular dynamics, we perform a systematic investigation across Al 2 O 3 structures, both crystalline and amorphous, and at various concentrations of Li + to uncover the optimal parameters for maximally diffusive coatings. We find a correlation between the low proximity of Li + to Al 3+ and the low Li + migration barrier. Although barriers are the lowest in the highly diffusive one-dimensional channels of crystalline θ-Al 2 O 3 , the system is structurally delicate and subject to detrimental distortion as the Li + content is increased. The α-Al 2 O 3 lattice is, conversely, highly stable against distortion at all Li + concentrations but disadvantageous for Li + migration. In amorphous systems, unscreened Li + –Li + Coulomb repulsion and pre-emptive occupation of “trapping sites” combine to lower the energy barriers as a function of increasing concentration. One of our most important findings is that Al-deficient materials can sharply increase Li + movement, and we predict that an amorphous material with a combination of high Li + concentration and Al deficiency would enable highly Li + -conductive protective coatings for electrodes.

25 ENERGY STORAGE↗
DOE OSTI2023

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

This report represents the milestone deliverable M2SF-23SN010301072 “Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies” The report provides a status update of FY23 activities for the work package Argillite Disposal work packages for the DOE-NE Spent Fuel Waste Form Science and Technology (SFWST) Program. Clay-rich geological media (often referred as shale or argillite) are among the most abundant type of sedimentary rock near the Earth’s surface. Argillaceous rock formations have the following advantageous attributes for deep geological nuclear waste disposal: widespread geologic occurrence, found in stable geologic settings, low permeability, self-sealing properties, low effective diffusion coefficient, high sorption capacity, and have the appropriate depth and thickness to host nuclear waste repository concepts. The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress (through experiment, modeling, and testing) in the study of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in clay/shale/argillaceous rock. International collaboration activities comprising field-scale heater tests, field data monitoring, and laboratory-scale experiments provide key information on changes to the engineered barrier system (EBS) material exposed high thermal loads. Moreover, consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the engineered barrier system (EBS) design concepts. Chemical and structural analyses of sampled bentonite material from laboratory tests at elevated temperatures are key to the characterization of thermal effects affecting bentonite clay barrier performance. The knowledge provided by these experiments is crucial to constrain the extent of sacrificial zones in the EBS design during the thermal period. Thermal, hydrologic, mechanical, and chemical (THMC) data collected from heater tests and laboratory experiments have been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches to assess issues on coupled processes involving porous media flow, transport, geomechanical phenomena, chemical interactions with barrier/geologic materials, and the development of EBS concepts. These lines of knowledge are central to the design of deep geological backfilled repository concepts where temperature plays a key role in the EBS behavior, potential interactions with host rock, and long-term performance in the safety assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Photostability of Ambient-Processed, Conjugated Polymer Electrochromic Devices Encapsulated by Bioderived Barrier Films

Polymer-based electrochromic devices (ECDs) are a promising technology for enabling low-voltage, disposable displays, yet are currently limited by photo-oxidative bleaching of the active materials. Here, renewable barrier films composed of cellulose and chitin are presented as an alternative to poly(ethylene terephthalate) (PET) for encapsulating ECDs. To assess barrier film effectiveness, lateral ECDs composed of poly(3,4-propylenedioxythiophene-(CH 2 OEtHx) 2 ) (P(ProDOT)) active layers were constructed and encapsulated with a multilayer barrier consisting of chitin nanofibers and cellulose nanocrystals spray cast onto a cellulose acetate substrate (oxygen transmission rate (OTR) = 29 cm 3 m –2 day –1 ), a commercially available PET film (OTR = 8.5 cm 3 m –2 day –1 ), and a high-performance PET-Al 2 O 3 multilayer barrier film (OTR < 1 cm 3 m –2 day –1 ). The photodegradation of the P(ProDOT) active layer was determined by measuring the evolution of the colorimetric contrast (ΔE*) and switching speeds as a function of light exposure (100 mW cm –2 , AM 1.5 G light). Photodegradation was found to proceed at a similar rate for all encapsulated devices (roughly 10 times more slowly than unencapsulated devices), highlighting the opportunity for replacing petroleum packaging with bioderived barrier films. Analysis of the switching kinetics, the shifts in optical absorbance, and evidence of chemical degradation indicate that both photochemical breakdown of the electrolyte and cross-linking of the P(ProDOT) active material are key drivers for loss of device performance when oxygen flux to the active material is limited. Furthermore, pathways toward better understanding photodegradation are then proposed with sustainability in mind for future ECD design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Roll-to-roll slot die coating method to create interleaving multi-layered films with chemical slurry coatings

An improved method for manufacturing a continuous self-healing barrier film is provided. The method includes slot-die coating opposing sides of a separator substrate with a curing agent slurry and a curable resin slurry using a single-sided coating line or a tandem coating line. The method also includes sequentially interleaving inner and outer protective layers via a continuous roll-to-roll process to create a multi-layered barrier film. The barrier film can optionally be formed into a barrier envelope, and an insulating core material can be inserted into the barrier envelope to define an enclosure. Evacuating and sealing the enclosure along a perimeter of the barrier envelop forms a self-healing vacuum insulation panel with excellent properties for use as a building material and in refrigeration systems, for example. The barrier film can alternatively be used in the manufacture of tires, roofing, cargo containers, food packaging, and pharmaceutical packaging, for example.

Biswas, Kaushik↗