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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Down-selection of Innovative Fusion Materials

The goal of this proposal is to develop and fundamentally understand the microstructure of refractory multi-component alloys (MCA) as fusion-relevant plasma facing and structural materials, a step to down-select innovative fusion materials prior to the process of advancing their technology readiness level (TRL). Developing materials is paramount to enable fusion as energy source since no existing material is capable of coping with such extreme conditions. We will aim at understanding the role of chemistry and microstructure in these complex multi-component alloys systematically comparing their performance with pure tungsten materials in terms of mechanical properties and manufacturability. Such understanding will open opportunities to optimize MCAs for fusion applications and has a potential of attracting industry partnership.

36 MATERIALS SCIENCE↗
DOE OSTI2025

From Structured Solvents to Hybrid Materials (SS2HM) for Chemically Selective Capture and Electromagnetic Release of CO 2 : Mechanisms, Stability and Interfaces (Final Report)

The goal of this research program was to develop high capacity sorbents amenable for alternative regeneration approaches for direct air capture (DAC) of CO 2 . In particular, the research aimed to develop an understanding of CO 2 binding mechanism, thermal and oxidative stability, and regeneration energetics of functionalized ionic liquids (ILs), deep eutectic solvents (DESs), and porous materials. ILs and DESs are high-dielectric solvents with structural tunability that permits the rational-design for energy-efficient regeneration approaches based on electromagnetic (EM) field and moisture-swing. By further incorporating these solvents into polymeric capsules and other structural supports, multi-scale interfaces for targeted CO 2 and energy transfers were achieved. Aspects related to CO 2 capacity, selectivity, stability, dielectric properties, and binding energies were examined through experimental and computational design to identify molecular descriptors to inform future design of structured solvents and hybrid materials for DAC. Enclosed final report details the key findings, science advancements, and workforce development efforts from this project.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Material Architectures to Integrate Multiple Reactor Functions for Fission Batteries

It is necessary for Advanced Reactors to have highly advanced engineered material systems that can combine multiple functions to save weight and cost. Metamaterial structures can be used to achieve this function. Material properties that could feasibly be combined were identified and explored in the literature. They were then proposed for future studies gauging the effectiveness of these proposals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Formation of distinctive nanostructured metastable polymorphs mediated by kinetic transition pathways in germanium

High-pressure β -Sn germanium may transform into diverse metastable allotropes with distinctive nanostructures and unique physical properties via multiple pathways under decompression. However, the mechanism and transition kinetics remain poorly understood. Here, we investigate the formation of metastable phases and nanostructures in germanium via controllable transition pathways of β -Sn Ge under rapid decompression at different rates. High-resolution transmission electron microscopy reveals three distinct metastable phases with the distinctive nanostructures: an almost perfect st12 Ge crystal, nanosized bc8/r8 structures with amorphous boundaries, and amorphous Ge with nanosized clusters (0.8–2.5 nm). Fast in situ x-ray diffraction and x-ray absorption measurements indicate that these nanostructured products form in certain pressure regions via distinct kinetic pathways and are strongly correlated with nucleation rates and electronic transitions mediated by compression rate, temperature, and stress. This work provides deep insight into the controllable synthesis of metastable materials with unique crystal symmetries and nanostructures for potential applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prioritizing Nuclear Materials for SAM-3 Neutron Irradiation Campaign: Structural and Cladding Materials Candidates

This report outlines a framework for selecting structural and cladding materials for the Nuclear Science User Facilities (NSUF) SAM-3 neutron irradiation campaign to support the advancement of nuclear energy technologies. The document begins with an introduction that provides background context, highlights the motivations for launching a new irradiation campaign, and defines the overall objectives. The core of the report describes the design considerations for the irradiation campaign, including capsule configurations, irradiation temperature ranges, and target dose levels (defined by displacements per atom, or dpa). The material recommendation was guided by the Specimen Identification and Prioritization (SIP) Working Group, a multidisciplinary team of experts representing national laboratories, academia, industry, federal government and agency. This group played a central role in identifying candidate materials, evaluating technical justifications, and ensuring alignment with boarder programmatic goals. A detailed set of criteria for material prioritization is then presented, taking into account reactor relevance, performance gaps, advanced manufacturing methods, and emerging material classes. Based on the input of SIP working group, specific materials were selected and justified for inclusion in the irradiation campaign by the NSUF leadership and its U.S. Department of Energy (DOE)-Office of Nuclear Energy (NE) management. The final section provides recommended capsule designs, summarizing critical parameters such as material type, fabrication method, sample geometry, irradiation conditions, and specimen quantities. This report serves as a foundation for executing a focused and high-impact neutron irradiation campaign aimed at addressing key materials challenges for both existing and advanced nuclear reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Sandia / IBM Discussion on Machine Learning for Materials Applications [Slides]

This report includes a compilation of several slide presentations: 1) Interatomic Potentials for Materials Science and Beyond–Advances in Machine Learned Spectral Neighborhood Analysis Potentials (Wood); 2) Agile Materials Science and Advanced Manufacturing through AI/ML (de Oca Zapiain); 3) Machine Learning for DFT Calculations (Rajamanickam); 4) Structure-preserving ML discovery of a quantum-to-continuum codesign stack (Trask); and 5) IBM Overview of Accelerated Discovery Technology (Pitera)

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗
DOE OSTI2020

A plausible method of preparing the ideal p-n junction interface of a thermoelectric material by surface doping

Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically well-defined interface that will lead to high device performance. Using angle-resolved photoemission spectroscopy, a simple surface treatment was shown to allow the possible formation of such an interface. Furthermore, Ta adsorption on the surface of a p-doped SnSe shifts the valence band maximum towards the higher binding energy due to the charge transfer from Ta to SnSe that is highly localized at the surface due to the layered structure of SnSe. As a result, the charge carriers of the surface are changed from holes of its bulk characteristics to electrons, while the bulk remains as a p-type semiconductor. This observation suggests that the well-defined interface of a p-n junction with an atomically thin n-region is formed between Ta-adsorbed surface and bulk.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Highly Responsive Polar Vortices in All‐Ferroelectric Heterostructures

Abstract The discovery of polar vortices and skyrmions in ferroelectric‐dielectric superlattices [such as (PbTiO 3 ) n /(SrTiO 3 ) n ] has ushered in an era of novel dipolar topologies and corresponding emergent phenomena. The key to creating such emergent features has generally been considered to be related to counterpoising strongly polar and non‐polar materials thus creating the appropriate boundary conditions. This limits the utility these materials can have, however, by rendering (effectively) half of the structure unresponsive to applied stimuli. Here, using advanced thin‐film deposition and an array of characterization and simulation approaches, polar vortices are realized in all‐ferroelectric trilayers, multilayers, and superlattices built from the fundamental building block of (PbTiO 3 ) n /(Pb x Sr 1− x TiO 3 ) n wherein in‐plane ferroelectric polarization in the Pb x Sr 1− x TiO 3 provides the appropriate boundary conditions. These superlattices exhibit substantially enhanced electromechanical and ferroelectric responses in the out‐of‐plane direction that arise from the ability of the polarization in both layers to rotate to the out‐of‐plane direction under field. In the in‐plane direction, the layers are found to be strongly coupled during switching and when heterostructured with ferroelectric‐dielectric building blocks, it is possible to produce multistate switching. This approach expands the realm of systems supporting emergent dipolar texture formation and does so with entirely ferroelectric materials thus greatly improving their responses.

Kavle, Pravin↗
DOE OSTI2022

The influence of nitrogen and nitrides on the structure and properties of proton irradiated ferritic/martensitic steel

The 12Cr1MoWV (wt%) ferritic/martensitic steel HT9 is a candidate material for fuel cladding in advanced nuclear reactors, such as the Versatile Test Reactor currently under development. As such, understanding the relationship between microstructure and mechanical properties in the context of irradiation environments for these steels is critical. N content, and more specifically interstitial N, has been hypothesized to be detrimental to irradiated properties at lower temperatures (less than 0.3T m ) to a total of 6 dpa; however, in this work at a dose of 1 dpa the irradiated microstructure was improved with added N, leading to less irradiation hardening. Three variants of HT9 were irradiated with 1.5 MeV protons to a dose of 1 dpa at 300°C. The HT9 variants included Low (10 ppm), Mid (190 ppm), and High (440 ppm) N alloys that were otherwise nearly identical. Changing the N content had a variety of effects on the irradiated defect structures. As N content increased, the average dislocation loop diameter decreased, while the number density of loops increased. Additionally, extensive Ni clustering was observed on dislocations and interfaces. The Mid and High N specimens exhibited significantly less hardening (ΔHV≃100) relative to the Low N specimen (ΔHV≃160). The decrease in hardening is attributed to vanadium carbonitride acting as a sink for Ni clusters that would otherwise form on dislocations. Under the irradiation conditions used, these results suggest increasing the N content in HT9 may have a desirable effect on the irradiated structure and properties at the dose studied, as well as the swelling resistance at higher doses. In other words, N content appears to be a powerful tool for tailoring the self-interstitial atom cluster mobility in F/M steels for different temperature and dose applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Alternative Damage Tolerant Materials for Wind Turbine Blades: An Overview

Current wind turbine blade materials may not be damage tolerant to the extent necessary to optimize the Levelized Cost of Energy (LCOE) of wind energy plants. Traditionally, wind turbine blades have been designed using a safe-life approach, but advances in inspection techniques and structural health monitoring solutions give rise to the opportunity to design wind turbine blades using a damage tolerant approach. Materials selection is a key element of da mage tolerant design, so the extent of the damage tolerance of alternative materials has been analyzed through a literature review and discussions with industry leaders. Fabrics and resin selection significantly affect the damage tolerance of composites. Changes to fabric architecture may include through-the-thickness (TTT) fibers, stretch-broken carbon fiber (SBCF) composites, and aligned discontinuous fiber reinforced composites (ADFRCs). Previous research has demonstrated that using TTT fibers in creases damage tolerance, but additional research is necessary to demonstrate the effectiveness of SBCFs and ADFRCs in mitigating damage. Several studies have demonstrated increased damage tolerance when toughened resin systems are used. In addition to toughened resin systems, thermoplastics have been shown to be tougher than thermosets. However, thermosets have been traditionally preferred in wind turbine blade manufacturing due to ease of manufacturing. Thermoplastic resin system s have been developed that can be used with conventional manufacturing methods but have yet to be studied for its damage tolerant capabilities. Furthermore, cost and stress analyses on where to effectively implement TTT fibers, SBCF composites, ADFRCs, and toughened resin systems must be executed prior to incorporating new materials into wind turbine blade manufacturing.

17 WIND ENERGY↗
DOE OSTI2024

Emerging Functionality in Transition-Metal Compounds Driven by Spatial Confinement and Broken Symmetry

This research project investigates the emerging functionality in transition-metal-compounds (TMCs) driven by spatial confinement and broken symmetry. It combines advanced growth capabilities with cutting-edge characterization and first principles theory to probe and control the properties of TMC interfaces, including the utilization and development of state-of-the-art atomically resolved electron microscopy and spectroscopy to determine the structure, composition, and bonding at TMC interfaces. The proposed research will focus on four challenging areas: 1) manipulate interfaces to design new material phases such as magnetic metals with unique polar structure (net dipole) to achieve multiple functionality; 2) explore electronic mismatch or screening at interfaces of insulating/poor metal TMCs to produce novel electronic and magnetic properties; 3) elucidate and exploit the role of defects, both point and extended, on the functionality of interfaces; 4) develop advanced electron microscopy/spectroscopy techniques to explore temperature dependent phase transitions and couple these structural tools with new nonlinear optical probes of the electronic structure. The research team aims to close the materials-by-design loop of make, measure, model, and modify. The program promises to enhance our ability to engineer the desired physical properties at interfaces, superlattices (periodic arrays of films of different compounds), and heterostructures of TMCs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic Mixing Behaviors of Ionically Tethered Polymer Canopy of Nanoscale Hybrid Materials in Fluids of Varying Physical and Chemical Properties

An emerging area of sustainable energy and environmental research is focused on the development of novel electrolytes that can increase the solubility of target species and improve subsequent reaction performance. Electrolytes with chemical and structural tunability have allowed for significant advancements in flow batteries and CO 2 conversion integrated with CO 2 capture. Liquid-like nanoparticle organic hybrid materials (NOHMs) are nanoscale fluids that are composed of inorganic nanocores and an ionically tethered polymeric canopy. NOHMs have been shown to exhibit enhanced conductivity making them promising for electrolyte applications, though they are often challenged by high viscosity in the neat state. In this study, a series of binary mixtures of NOHM-I-HPE with five different secondary fluids, water, chloroform, toluene, acetonitrile, and ethyl acetate, were prepared to reduce the fluid viscosity and investigate the effects of secondary fluid properties (e.g., hydrogen bonding ability, polarity, and molar volume) on their transport behaviors, including viscosity and diffusivity. We report our results revealed that the molecular ratio of secondary fluid to the ether groups of Jeffamine M2070 ($λ_{\text{SF}}$) was able to describe the effect that secondary fluid has on transport properties. Our findings also suggest that in solution, the Jeffamine M2070 molecules exist in different nanoscale environments, where some are more strongly associated with the nanoparticle surface than others, and the conformation of the polymer canopy was dependent on the secondary fluid. This understanding of the polymer conformation in NOHMs can allow for the better design of an electrolyte capable of capturing and releasing small gaseous or ionic species.

25 ENERGY STORAGE↗
DOE OSTI2024

Addressing Critical Problems in Materials Science Through Multiscale and Multimode Characterization (Project 1); Characterization and Optimization of Novel Triple-Conducting Oxide Materials for Energy Applications (Project 2) (CRADA Final Report)

PROJECT 1: Address critical problems in materials science and simultaneously advance the state-of-the-art in multiscale and multimode characterization using the combined advanced analytical capabilities and expertise of Colorado School of Mines (CSM) and the National Renewable Energy Laboratory (NREL). The primary effort of the Phase I of this CRADA is to establish the International Center for Multiscale Characterization using shared resources at both NREL and CSM. Phase II will focus on capability development and marketing, choosing candidate materials science issues in the areas of structure imaging, chemical composition mapping, and correlating properties and performance of materials for impact in energy-related, environmental and critical materials areas. The CRADA will be modified to include specific topics of concern in materials science to industry member partners. Advanced analytical capabilities and expertise at CSM and NREL will be used to advance materials understanding and performance through characterization of multiscale phenomena including structural imaging, chemical composition mapping, and other techniques correlating properties and performance of materials. PROJECT 2: As part of the International Center for Materials Characterization, work under Modification #1 will be led by Colorado School of Mines (CSM), working in collaboration with NREL staff to mentor and advise CSM postdoctoral researchers on set up of diffusion annealing experiments. The purpose of the modification is to provide for NREL staff to mentor and advise CSM postdoctoral researchers on set up of diffusion annealing experiments, including mentoring and advising the CSM-NREL team on proper Secondary Ion Mass Spectrometry (SIMS) data analysis as needed. SIMS measurements of 10-20 samples will be performed at NREL during the project duration.

08 HYDROGEN↗
DOE OSTI2026

On the uncertainties in helium generation predictions for fission and fusion alloys

With ongoing advances in fusion and advanced fission reactors, quantifying irradiation effects in materials is critical. Transmutation-induced helium in cladding and structural materials can drive swelling and embrittlement, thereby reducing these components’ lifespans. Yet most studies ignore the considerable uncertainties in predicting helium generation rates. In this work, we created a code wrapper, F-SCATTER, that automatically performs simulations in FISPACT-II. We used this tool to investigate potential variance in helium generation rate, or He/dpa, calculations based on deviations in alloy composition, irradiating neutron flux spectrum, computational methodology, and nuclear data sources. We used 12 wt% Cr HT9 steel as the reference case and observed a 6.5%–98.3% He/dpa spread based on compositional variation within a single chemical specification, a 1.8%–11.5% He/dpa variation upon the incorporation of a 15% artificial uncertainty in flux at each energy, and a He/dpa difference as high as 231% when using ENDF/B-VIII.0 versus TENDL-2021 data libraries. Similar results were found for other prominent iron-based alloys, including Grade 91, castable nano-structured alloy, and 316H—where additional variations exist based on reactor type (e.g. thermal, fast, or fusion) and alloying elements such as carbon, nitrogen, and nickel. Based on the simulated results, we conclude that a significant part of the heat-to-heat variability in swelling responses of Fe-based alloys can be driven by impurity content in alloy compositions, and, therefore, chemical control should be a key element in supply chain design for advanced nuclear energy systems. Furthermore, we provide critical recommendations on best practices for evaluating and reporting helium production and lattice damage rates when computing predictions with multiphysics programs such as FISPACT-II.

FISPACT-II↗
DOE OSTI2026

Prediction of Creep-Induced Strain Using a Symbolic Regression-Based Model

Material creep under high-temperature conditions limits the lifetime and safety of structural systems such as advanced nuclear reactors. Conventional creep testing is slow and often produces inconsistent results across nominally identical experiments, making lifetime prediction uncertain. Here, to address these challenges, this work develops a data-driven symbolic regression (SR) model that consolidates results from duplicate creep tests and predicts the remaining strain-time curve of an ongoing experiment. The method uses piece-wise multi-objective SR with physical constraints to generate analytic, interpretable functions describing transient creep strain. Applied to Inconel Alloy 617 data, the approach achieved relative mean absolute errors of 1.0–9.5%, providing closed-form predictions of strain evolution. These results demonstrate a first step toward reducing the duration and cost of long-term creep testing while retaining physically interpretable model forms.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Hard and semi-hard Fe-based magnetic materials

Iron (Fe) is the most important ferromagnetic element, not only for its high magnetic moment and high Curie temperature but for its abundance as well. Fe-based magnetic materials are therefore widely applied in technologies and industries, with most of the applications for soft magnetic materials, because of the low magnetocrystalline anisotropy (MCA) of Fe. However, it is possible to realize magnetic hardening in Fe-based materials as we have learned from the early carbon steel permanent magnets although their coercivity was modest. Recent efforts to search for rare-earth-free hard magnetic materials have shown more promising evidences for achieving high MCA in Fe-based materials. In this paper, we review the history and the recent developments of Fe-based hard and semi-hard magnetic materials with a focus on mechanisms of high MCA in Fe-based phases and the related crystal and electronic structures. Here, we have tabulated and discussed the structures and the magnetic properties of the Fe-based binary or ternary systems containing p-block and d-block elements, with many of them showing considerable MCA. Furthermore, it is important to know and to understand that the MCA in Fe-based magnetic materials can be tailored/enhanced through chemical and/or structural modifications that will lead to “artificially engineered” hard and semi-hard magnetic materials for advanced permanent magnets in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Thermochemistry of Layered and Two-Dimensional Niobium Carbo-Chalcogenides

Two-dimensional transition metal carbo-chalcogenides (TMCCs) represent a novel class of layered materials with tunable electronic structures and high chemical versatility, making them promising candidates for energy and environmental applications. In this work, the structural and thermochemical properties of a series of TMCCs are investigated. High-temperature oxidative solution calorimetry, conducted at 800 °C in molten sodium molybdate (3Na2O·4MoO3), was used to determine the enthalpies of oxidation and formation from the elements at 25 °C, enabling a comprehensive thermodynamic assessment. Comparison of these enthalpies reveals distinct stability trends across the series. Cu0.67Nb2S2C exhibits the most exothermic oxidation enthalpy, indicating a strong thermodynamic driving force for oxidation and reduced resistance to oxidative degradation. Its positive enthalpy of formation from the elements suggests lower thermodynamic stabilization relative to the other compositions, consistent with the energetic influence of Cu and residual Fe within the Nb–S–C framework. In contrast, delaminated Nb2S2C exhibits poor oxidative stability but a highly exothermic enthalpy of formation, consistent with a defect-rich, metastable structural state rather than enhanced lattice stability. These findings establish correlations between crystal structure and energetic stability, providing insights into the design of robust TMCC-based materials for advanced energy and environmental technologies.

Cassell, Nakeshma [Clemson University]↗