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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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DOE OSTI2022

Material Resilience in Harsh Service Conditions

Resilience describes the attributes of a material that allow it to withstand or resist detrimental environmental effects degrading properties and performance. In service, materials may experience harsh or extreme conditions, but even modest thermal or load conditions experienced over a long period can degrade performance. Thus, the National Nuclear Security Administration mission requires predictive understanding of materials performance in harsh and extreme conditions over long periods. This performance is particularly relevant for applications in which replacement is impractical, impossible, or costly. This area of leadership addresses the evolution of material properties in environments that include static and dynamic stress, radiation, and chemical or thermal extremes. A particular focus is on situations when environments coexist or for which collection of experimental data is challenging or impossible. The capability to predict and control the nature and evolution of properties to allow designing resilience is a crucial aspect of mission success in national nuclear, global, and energy security.

36 MATERIALS SCIENCE↗

DOE OSTI2024

BeyondFingerprinting: AI-guided discovery of robust materials & processes

BeyondFingerprinting was a 2021-2024 Sandia Grand Challenge LDRD exploring the potential to develop new resilient materials and manufacturing processes by taking an artificial-intelligence (AI)-guided approach that integrates human-subject-matter expertise with algorithms enriched with physics-based constraints to unearth process-structure-property correlations. Such algorithms, trained on high-throughput experiments and simulations, are shown to serve as surrogate models that efficiently detect key “fingerprints” in materials data, prognose material performance, and guide effective process improvements. To accelerate broader adoption across mission areas, this AI-guided approach was demonstrated with three complex process-centric exemplars: electroplating, physical vapor deposition, and laser powder bed fusion. Together, these exemplars impact nearly every hardware component relevant to DOE and NNSA national security missions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Stable, Ductile and Strong Ultrafine HT-9 Steels via Large Strain Machining

Beyond the current commercial materials, refining the grain size is among the proposed strategies to manufacture resilient materials for industrial applications demanding high resistance to severe environments. Here, large strain machining (LSM) was used to manufacture nanostructured HT-9 steel with enhanced thermal stability, mechanical properties, and ductility. Nanocrystalline HT-9 steels with different aspect rations are achieved. In-situ transmission electron microscopy annealing experiments demonstrated that the nanocrystalline grains have excellent thermal stability up to 700 °C with no additional elemental segregation on the grain boundaries other than the initial carbides, attributing the thermal stability of the LSM materials to the low dislocation densities and strains in the final microstructure. Nano-indentation and micro-tensile testing performed on the LSM material pre- and post-annealing demonstrated the possibility of tuning the material’s strength and ductility. The results expound on the possibility of manufacturing controlled nanocrystalline materials via a scalable and cost-effective method, albeit with additional fundamental understanding of the resultant morphology dependence on the LSM conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments [Slides]

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. The ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

14 SOLAR ENERGY↗

DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. Our ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

artificial intelligence↗

DOE OSTI2026

Multiscale study of helium diffusion in Ni-Cr alloys: Short-range trapping versus long-range channeling

Ni-Cr alloys are widely employed as structural materials in fast nuclear reactors but are vulnerable to high-temperature helium (He) embrittlement (HTHE) under fast neutron irradiation. A comprehensive understanding of He diffusion in Ni-Cr alloys, which governs the kinetics of HTHE, is therefore essential for developing resilient materials and preventing failure. In this work, we reveal the underlying mechanisms of He diffusion in pure Ni and Ni-Cr alloys by integrating density functional theory (DFT) with atomic kinetic Monte Carlo (AKMC) simulations. Our findings uncover a non-monotonic dependence of He diffusivity on Cr concentration, contradicting the monotonic trends predicted by DFT-parameterized theories. At low Cr concentrations, He diffusion is dominated by short-range trapping, characterized by multiple trapping sites and a distinct mechanism within the first nearest neighbor of Cr, differing from that in pure Ni. At high Cr concentrations, these local traps become interconnected, forming long-range fast diffusion channels that enhance He mobility. The competition between localized trapping and extended channeling results in a diffusivity that first decreases, then increases with rising Cr content. These atomic-scale insights offer critical guidance for the design of radiation-tolerant Ni-based alloys. Moreover, the combined DFT-AKMC methodology and the concept of random walker diffusion through interconnected energy basins present a broadly applicable framework for studying transport phenomena in disordered systems.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Inaugural Molten Salt Technologies Workshop Powering the Future

The inaugural “Molten Salt Technologies – Powering the Future” Workshop marked a significant convergence of minds from diverse industries, each harnessing molten-salt technologies in innovative ways. Participants from sectors such as solar, geothermal, and advanced nuclear energy, as well as those involved in cutting-edge applications like thermal transport and rare-earth metals extraction, gathered to discuss their shared technical challenges and opportunities. Industry leaders in metal extraction and recycling, alongside experts in high-temperature sensor technology and advanced material manufacturing, also brought their unique perspectives to the table. This workshop served as a crucial platform for these varied industries to delve into the engineering intricacies that molten salt technologies entail. Common challenges such as understanding the thermophysical properties of salts, tackling corrosion mechanisms in harsh environments, and enhancing material resilience under extreme conditions were at the forefront of discussions. These technical sessions highlighted the critical need for cross-industry collaboration to address issues like salt life-cycle process engineering, impurity mitigation, and the development of durable, high-performance materials. By bringing together academia, industry, and representatives from national laboratories and the U.S. Department of Energy (DOE), the workshop facilitated a rich exchange of knowledge and experiences. This interaction not only fostered new partnerships but also strengthened the network among existing collaborators, setting the stage for joint solutions to the complex problems faced by all sectors using molten salt technologies. The event underscored the importance of collaborative efforts in overcoming common engineering challenges and advancing the application of molten-salt technologies across various industries. The workshop not only provided an essential forum for networking and idea exchange but also highlighted the collective drive towards innovative solutions that could benefit multiple fields.

Department of Energy↗

DOE OSTI2024

Inaugural Molten Salt Technologies Workshop Powering the Future

Department of Energy↗

DOE OSTI2025

Self‐Healable Poly(ionic liquid) Copolymers Driven by Polar and Dipolar Forces

Abstract Commodity aliphatic and aromatic acrylic‐based copolymers self‐heal due to ubiquitouskey‐and‐lock,ring‐and‐lock, andfluorophilic‐σ‐lockvan der Waals (vdW) interactions. However, the role of these interactions in the presence of covalently copolymerized ionic liquid (IL) is not known. This study is driven by the hypothesis that covalently incorporated cation–anion pairs to form poly(ionic liquid) copolymers (PILCs) can perturb inter‐ or intra‐chain vdW interactions reflected in mechanical and electrical responses. To test this hypothesis, we synthesized a series of PILCs comprising of pentafluorostyrene (PFS) and imidazolium‐based IL monomers with variable‐length aliphatic tails (methyl and butyl). Using a combination of 2D 1 H‐ 1 H and 19 F ‐ 19 F NOESY NMR and FTIR measurements supplemented by molecular dynamic (MD) simulations, these studies demonstrate that preferentially alternating/random PILCs topologies facilitate self‐healing. The introduction of cation–anion moieties modifies thefluorophilic‐σ‐lockinteractions and, along with longer aliphatic tails ─(CH 2 ) 3 CH 3 covalently attached to the imidazolium cation, enhances cation‐anion mobility, thus faster recovery from mechanical damage occurs. These findings underline how precise control over dipolar and ionic interactions through copolymer composition enables self‐healing in PILCs. These insights may open pathways for designing sustainable, mechanically resilient materials for applications in energy storage and energy harvesting.

Chemistry↗

DOE OSTI2020

Band-edge Engineering to Eliminate Radiation-Induced Defect States in Perovskite Scintillators

Under radiative environments such as extended hard X- or γ-rays, degradation of scintillation performance is often due to irradiation-induced defects. To overcome the effect of deleterious defects, novel design mitigation strategies are needed to identify and design more resilient materials. The potential for band-edge engineering to eliminate the effect of radiation-induced defect states in rare-earth-doped perovskite scintillators is explored, taking Ce 3+ -doped LuAlO 3 as a model material system, using density functional theory (DFT)-based DFT + U and hybrid Heyd–Scuseria–Ernzerhof (HSE) calculations. Furthermore, from spin-polarized hybrid HSE calculations, the Ce 3+ activator ground-state 4f position is determined to be 2.81 eV above the valence band maximum in LuAlO 3 . Except for the oxygen vacancies which have a deep level inside the band gap, all other radiation-induced defects in LuAlO 3 have shallow defect states or are outside the band gap, that is, relatively far away from either the 5d 1 or the 4f Ce 3+ levels. Finally, we examine the role of Ga doping at the Al site and found that LuGaO 3 has a band gap that is more than 2 eV smaller than that of LuAlO 3 . Specifically, the lowered conduction band edge envelopes the defect gap states, eliminating their potential impact on scintillation performance and providing direct theoretical evidence for how band-edge engineering could be applied to rare-earth-doped perovskite scintillators.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Recycling polyolefin plastic waste at short contact times via rapid joule heating

Abstract The chemical deconstruction of polyolefins to fuels, lubricants, and waxes offers a promising strategy for mitigating their accumulation in landfills and the environment. Yet, achieving true recyclability of polyolefins into C 2 -C 4 monomers with high yields, low energy demand, and low carbon dioxide emissions under realistic polymer-to-catalyst ratios remains elusive. Here, we demonstrate a single-step electrified approach utilizing Rapid Joule Heating over an H-ZSM-5 catalyst to efficiently deconstruct polyolefin plastic waste into light olefins (C 2 -C 4 ) in milliseconds, with high productivity at much higher polymer-to-catalyst ratio than prior work. The catalyst is essential in producing a narrow distribution of light olefins. Pulsed operation and steam co-feeding enable highly selective deconstruction (product fraction of >90% towards C 2 -C 4 hydrocarbons) with minimal catalyst deactivation compared to Continuous Joule Heating. This laboratory-scale approach demonstrates effective deconstruction of real-life waste materials, resilience to additives and impurities, and versatility for circular polyolefin plastic waste management.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A Novel Concentrating Solar Weathering Apparatus for Experimental Validation of Multi-Modal Degradation Models

High-performance coatings for Concentrating Solar Power (CSP) receivers are subjected to remarkable environmental stressors during normal operations. Applied to the receiver tubes, these coatings serve to maximize the solar absorptivity of the receiver, transferring as much heat as possible from the solar collectors into the heat-transfer fluid (HTF). The lifecycle of these coatings is not well-defined, and the harsh operational conditions make them difficult to test. NREL has designed, built, and tested an apparatus to expose these samples to design levels of environmental stress and well beyond, into accelerated and destructive conditions. The chamber is actively cooled, monitored, and has the capability to supply humidification for cycling tests, allowing us to test multi-modal degradation and failure conditions at high temperature, high flux, and high humidity conditions. These conditions can catalyze high-temperature oxidation, mechanical degradation, and other modes of absorptivity loss seen in selective solar receiver coatings. The experimental data can feed lifecycle models for expensive and necessarily resilient materials, offering insights to aid maintenance schedules, technoeconomic analysis, and material industry performance benchmarks. This presentation will demonstrate the apparatus design and performance, as well as initial results for aging on a selective receiver coating.

14 SOLAR ENERGY↗

DOE OSTI2025

Enhancing supply resilience for critical materials: case study of gallium supply in the United States

Accelerating energy technology development will increase demand for critical raw materials, such as gallium, that enable clean energy technologies. Processing of gallium is concentrated in mainland China (98 % of global production in 2023), resulting in high supply risks for importing countries. To investigate pathways for more resilient supply, we develop a material flow analysis and apply it to the United States, showing the impacts of future domestic primary raw material production and end-of-life (EoL) product recycling on reducing import reliance of raw gallium metal. We complement this analysis with a techno-economic assessment of North American gallium production costs under various demand growth scenarios. Our results indicate that sufficient domestic feedstocks exist to meet U.S. demand under most scenarios by 2035, while EoL recycling can supply up to 50 % under a low-demand growth scenario. Domestic primary production shows significant cost advantages over gallium recycling.

Cost analysis↗

DOE OSTI2020

Perspectives on three-dimensional printing of self-assembling materials and structures

Spiders, silks, and webs are marvels of nature that have inspired high-performance material design, resilient structural design, and innovative manufacturing in the materials science and engineering fields. In this article, we review the roles and mechanisms of self-assembly and spinning processes for making hierarchical structures of synthetic and natural fibers with multifunctionality. We discuss the ability of spider webs to maintain their functionality under construction while withstanding predator, human, and environmental threats, which comes from their self-assembled structures from nanoscales to macroscales. We conclude by exploring the future of novel mobile, autonomous, time- and cost-effective spider-inspired three-dimensional printing technology for making resilient biomaterials, structures, and synthetic silk materials.

42 ENGINEERING↗

DOE OSTI2022

Role of the Mineral in the Self-Healing of Cracks in Human Enamel

Human enamel is an incredibly resilient biological material, withstanding repeated daily stresses for decades. The mechanisms behind this resilience remain an open question, with recent studies demonstrating a crack-deflection mechanism contributing to enamel toughness and other studies detailing the roles of the organic matrix and remineralization. Here, we focus on the mineral and hypothesize that self-healing of cracks in enamel nanocrystals may be an additional mechanism acting to prevent catastrophic failure. To test this hypothesis, we used a molecular dynamics (MD) approach to compare the fracture behavior of hydroxyapatite (HAP) and calcite, the main minerals in human enamel and sea urchin teeth, respectively. In this work, we find that cracks heal under pressures typical of mastication by fusion of crystals in HAP but not in calcite, which is consistent with the resilience of HAP enamel that calcite teeth lack. Scanning transmission electron microscopy (STEM) images of structurally intact ("sound") human enamel show dashed-line nanocracks that resemble and therefore might be the cracks healed by fusion of crystals produced in silico . The fast, self-healing mechanism shown here is common in soft materials and ceramics but has not been observed in single crystalline materials at room temperature. The crack self-healing in sound enamel nanocrystals, therefore, is unique in the human body and unique in materials science, with potential applications in designing bioinspired materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Neutron Total Scattering Analysis of Materials for the Nuclear Fuel Cycle

Here, this paper reviews recent experimental efforts at the University of Tennessee and Oak Ridge National Laboratory to comprehensively characterize the structural details of materials relevant for the nuclear fuel cycle by employing advanced neutron scattering techniques. For the study of nuclear ceramics, neutron scattering offers distinct advantages over traditional laboratory or synchrotron X-ray diffraction, including enhanced sensitivity to elements with a low atomic mass, such as oxygen, nitrogen, and carbon. The key to these efforts is the recent advancement in the neutron scattering infrastructure at the high-flux diffractometers at the Spallation Neutron Source. The high neutron flux at these instruments enables neutron total scattering, a nondestructive bulk technique that simultaneously captures both short-range structural effects through pair distribution function analysis and long-range order through diffraction pattern analysis. This approach is particularly important for a comprehensive description of defective, disordered, or amorphous nuclear materials. The case studies presented here include analyses of the local defect structure in hyperstoichiometric uranium oxides and short-range order of ion-irradiated ceramics. This advanced analytical methodology will improve our understanding of the behavior of materials in extreme environments and contribute to the development of more resilient nuclear materials.

Neutron scattering↗

DOE OSTI2023

2023 Critical Materials Strategy

The global effort to curb carbon emissions is accelerating demand for clean energy technologies and the materials they rely on. Demand for these materials will only continue to grow, especially as some nations aim to achieve net zero emissions by 2050. While some major materials like steel, copper, and aluminum are already powering the fossil fuel economy, others are more minor materials with potential supply risks. These risks could jeopardize the ability to reduce greenhouse gas emissions within the desirable timeframe to avoid significant climate change. In some cases, it may be necessary to take action to improve the resilience of material supply chains and mitigate supply risks. Understanding the importance of individual materials to clean energy and the supply risks associated with them is necessary to identify which materials may serve as potential roadblocks to a clean energy future. The U.S. Department of Energy (DOE) issued a series of 13 supply chain deep dive assessment reports on various energy technologies in 2022 in response to President Biden’s Executive Order on America’s Supply Chains (E.O. 14017). These reports emphasized that supply chain bottlenecks can occur at any stage of the value chain from mining and refining to component and even sub-system manufacturing. The bottlenecks are a combination of factors such as material availability, equipment availability, work force availability and quality, logistics, regulatory framework, and market conditions. These bottlenecks were worsened during the global Covid-19 pandemic. Its lingering impacts have hindered capacity expansion for material supply chains and prevented product lead-time recovery. One approach to reduce supply chain risks for the United States is to have a strong domestic manufacturing sector with a diverse set of producers. Boosting responsible domestic production would require leveraging the latest science not only in material extraction but also in developing substitutes, recycling, reuse, and remanufacturing. This report is an updated analysis of previous Critical Materials Strategy (CMS) reports published by the DOE in 2010, 2011, and 2019 based on national and global priorities, technology advancement, and technology adoption trends. Like the CMS reports, this analysis presents the results of a formal material criticality assessment to identify which materials are critical to the continued deployment of clean energy technologies globally. The analysis in this report leveraged the DOE supply chain deep dive assessments to develop the initial list of materials to evaluate. This DOE Critical Materials Assessment (CMA) is conducted independently of criticality assessments performed by other U.S. government agencies, such as that conducted by the U.S. Geological Survey (USGS). This analysis complements the USGS critical minerals determination in three aspects. First, the DOE assessment is performed from a global perspective, while the USGS analysis focusses on the importance of minerals to the U.S. economy. Second, this report focuses on the importance of materials to clean energy technologies, rather than to the economy in general. Lastly, this study is forward looking to 2035 based on clean energy deployment scenarios, whereas the USGS assessment is retrospective. Materials evaluated in this report that do not appear in the USGS Critical Minerals List include copper, uranium, electrical steel, and SiC. A draft version of this report received ~80 public comments related to supporting data and methodological improvement. Those comments have been incorporated as much as possible where appropriate. Highlights of findings from this 2023 CMA include: Rare earth materials (neodymium, praseodymium, dysprosium, and terbium) used in magnets in electric vehicle (EV) motors and wind turbine generators continue to be critical. While dysprosium (Dy) and terbium (Tb) are both heavy rare earth elements that serve the same function in magnets, the criticality of Tb is slightly lower than that for Dy in the short term due to the widespread use of Dy in high-grade magnets and Tb’s present role as a substitute. Similarly, praseodymium (Pr) is critical in the medium term but only near critical in the short term because it is more substitutable in magnets than neodymium (Nd); Materials used in batteries for EVs and stationary storage are now considered to be critical. While cobalt (Co) was found to be critical in this and previous reports, lithium (Li) becomes critical in the medium term due to its broader use in various battery chemistries and the rampant growth of the EV industry. Natural graphite is a new addition in this assessment and is also found to be critical; Platinum group metals used in hydrogen electrolyzers, such as platinum (Pr) and iridium (Ir), are critical due to an increased focus on hydrogen technologies to achieve net zero carbon emissions, while those used in catalytic converters, such as rhodium (Rh) and palladium (Pd), were screened out due to the decreased importance of catalytic converters in the medium term; Gallium (Ga) continues to be critical due to its use in light-emitting diodes (LEDs). In addition, the use of Ga has increased in magnet manufacturing and in semiconductor in forms such as gallium arsenide (GaAs) or gallium nitride (GaN); Major materials like Aluminum (Al), copper (Cu), nickel (Ni), and silicon (Si) move from noncritical in the short term to near critical in the medium term due to their importance in electrification; Electrical steel is near critical due to its use in transformers for the grid and electric motors in EVs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Fluoropolymer Composites from Partially Perfluoroalkylated Waste Polyethylene

Chemically modified plastics have emerged as practical solutions to plastic waste increases. Here, the inherent novelty of decorating polymer chains with chemical functionality results in distinct properties that expand the available application space. Nevertheless, developing designer materials for specific applications beyond compatibilization or mild property enhancement is difficult due to the synergistic effects of both the polar functionality imparted and the parent materials' intrinsic properties. By incorporating perfluoro-alkyl side-chains onto the backbone of dehydrogenated waste HDPE, unique surface properties intermediate between polytetrafluoroethylene (PTFE, the model fluoropolymer) and HDPE become apparent, while the overall material mechanical and thermal properties result in more LLDPE-like materials. This is demonstrated through moderate decreases in the surface free energy of the perfluoroalkylated polyolefin surface (increase in H 2 O contact angle of ~ 6°) and increased ordering under shear when blended with PTFE nanoparticles where the crossover point occurred at higher strains. Critically, perfluoroalkylated HDPE possesses improved rheological modification properties at elevated temperatures with PTFE nanoparticles, resulting in more thermally robust and stable composite materials.

fluoropolymer↗