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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Phase Field Modeling of Chemical Reaction Related Damage Evolution in Environmental Barrier Coatings

The advent of next-generation engines necessitates materials capable of withstanding temperatures beyond the reach of current superalloys. SiC-based ceramic matrix composites, augmented with environmental barrier coatings (EBCs), present a promising materials solution. Given the active search for effective and durable EBCs, there is a pressing need for modeling tools to understand and predict damage evolution in these materials to help accelerate their development. This study introduces a phase-field model (PFM) designed to simulate the thermally grown oxides (TGO) and phase transformation in the degradation and failure of EBCs. The model accounts for the severe volume expansion due to oxidation, alongside phase transformations and porosity evolution during thermal cycling, offering a comprehensive view of the damage processes. Simulation results are validated against experimental findings reported in the literature, establishing the model's potential as a significant tool for understanding and improving the resilience of EBCs in cyclic oxidative environments.

fast-diffusion path↗
DOE OSTI2024

Encapsulation Materials Tailored to Perovskite Photovoltaics

The work combines NREL as the world leader in perovskite and polymeric materials, and teams them up with The Dow Chemical Company, the world leader in commercial production of PV encapsulation materials. The team will design and evaluate encapsulation materials that are tailored to perovskite photovoltaics. Demonstration of polyolefin-based encapsulants for perovskite PV will be impactful for a number of reasons: 1) There is no clear-cut choice for encapsulation for perovskite PV to date. 2) There is high synthetic control of the material properties for future perovskite module designs. 3) Among the candidate materials, they have the highest barrier properties, 4) Polyolefins are the most prevalent (>20 million metric tons consumed in the US alone) and inexpensive (<1.5 $USD/kg) polymers used worldwide. 5) They are recyclable and may play a role in future of circular PV materials. 6) They are manufactured domestically. The work also highlights careful design of perovskite transport layer materials for surviving vacuum encapsulation.

14 SOLAR ENERGY↗
DOE OSTI2023

A framework for forming thermoset polymer networks during laser powder bed fusion additive manufacturing

It is commonly reported that the limited availability of material types is a major barrier to widespread adoption for polymer laser powder bed fusion (PBF/L) additive manufacturing (AM). A deeper understanding of the physico-chemical relationships between AM process stimuli and polymer responsive behavior is needed to make data-driven decisions for PBF/L specific material development and formulation. Many researchers have cumulatively built the current state of PBF/L “science-based manufacturing” framework where an initial guess for process parameter values can be determined from measured polymer properties and the first-principles of physics. However, published literature has focused on developing this framework for thermoplastic processing of polymers omitting many specific concerns unique to processing thermosetting materials. The authors consider in the present work the implications of many specific aspects unique to thermosetting polymers during PBF/L manufacturing. These aspects are contextually discussed according to the five sub-functions of PBF/L and are described mathematically where appropriate alongside example data from thermosetting materials commercially available in powder form. Further, this expansion of the prevailing material development framework to include thermosetting polymers paves the way for the unique performance properties offered by that class to be manifest through AM’s geometric freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tritiated Sulfur Hexafluoride Disposition Strategies

Tritium (T 2 ) is a radioactive isotope of hydrogen that is produced in nuclear fission reactions and is often used in nuclear fusion reactions and accelerator-based applications for medical isotope production. As a hydrogen isotope, tritium can readily bind to hydroxyl radicals (OH), forming tritiated water (HTO or T 2 0), and to carbon atoms. Tritium decays to helium-3 ( 3 He) via beta-decay with max decay energy of 18.6 keV. While it is not an external radiation hazard, it can be an internal radiation hazard if tritium is inhaled, ingested, or absorbed through the skin. In applications where tritium is handled, tritium confinement is performed using different barriers to minimize releases to the environment. For gaseous (elemental), liquid (oxide), and metal (hydride) tritium, process piping and components provide the primary confinement function. Secondary tritium confinement is typically provided by inert (i.e. non-flammable gases such as nitrogen, argon, or helium) gloveboxes which are connected to a tritium stripper system. Primary tritium confinement barriers typically produce low volumes of high tritium concentrations of tritiated methane from carbon in steels or organic materials along with tritiated water/tritium oxide (e.g. HTO) and tritiated ammonia from reactions with oxygen and nitrogen. Tritium escaping primary confinement into secondary confinement atmospheres (e.g. gloveboxes) produce higher volumes of lower activity contamination than found in process piping. Tritium contamination also occurs by leaks or tritium permeation/diffusion through confinement materials. Tritium from inside primary confinement barriers will diffuse or leak out of the primary confinement barrier and usually into the air, if the system is inside an air hood or ventilated hot cell, or into the secondary confinement (e.g. glovebox) atmosphere which is either exhausted or stripped based on the function of the secondary confinement (glovebox) system. Accelerator based processes for medical isotope production represent an atypical tritium contamination challenge. In medical isotope production, deuterium supply gas is ionized and accelerated to a tritium gas target to produce neutrons that are then used to produce the medical isotopes through additional nuclear fission reactions. To create large voltage differentials for accelerator operations, an electrical insulation medium is needed to prevent or rapidly quench electric discharges. A common electrical insulation medium utilized in accelerator applications is sulfur hexafluoride (SF 6 ) gas. SF 6 has a high dielectric strength and allows for the construction of smaller accelerator systems compared to other electrical insulation mediums such as air or dry nitrogen. Due to tritium permeation/diffusion through accelerator process and confinement materials, there is the possibility that tritium can contaminate the electrical insulation medium of the accelerator. Tritium contaminated SF 6 creates a material without any obvious processes for managing the contamination, reuse, or disposal of the used SF 6 . This document will discuss possible management strategies for tritium contaminated SF 6 for accelerator-based processes for Molybdenum-99 (Mo-99) production.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Application of Machine Learning to Assist a Moisture Durability Tool

The design of moisture-durable building enclosures is complicated by the number of materials, exposure conditions, and performance requirements. Hygrothermal simulations are used to assess moisture durability, but these require in-depth knowledge to be properly implemented. Machine learning (ML) offers the opportunity to simplify the design process by eliminating the need to carry out hygrothermal simulations. ML was used to assess the moisture durability of a building enclosure design and simplify the design process. This work used ML to predict the mold index and maximum moisture content of layers in typical residential wall constructions. Results show that ML, within the constraints of the construction, including exposure conditions, does an excellent job in predicting performance compared to hygrothermal simulations with a coefficient of determination, R2, over 0.90. Furthermore, the results indicate that the material properties of the vapor barrier and continuous insulation layer are strongly correlated to performance.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Will Nontoxic High‐Performance Perovskite Photovoltaics Ever Be Possible?

Lead-based halide perovskite solar cells represent a significant advancement in photovoltaic technology, achieving certified power conversion efficiencies of over 27%. However, the toxicity of lead poses a major barrier to widespread commercialization. The demand for environmentally safe alternatives has driven extensive research into Pb-free perovskites. Current efforts include replacing Pb with Sn or Ge; forming double perovskites in which Pb is substituted by a monovalent–trivalent cation pair; and developing chalcogenide perovskites where the B site (ABX 3 ) adopts tetravalent cations (rather than Pb) to balance the charge. This concept examines the recent progress in developing Pb-free alternatives, revealing fundamental performance bottlenecks, inherent material limitations, and persistent development challenges. Through a comparative assessment of material properties and device performance limitations, this work highlights the underlying dilemma between environmental safety and efficiency in perovskite photovoltaics. The analysis identifies fundamental material constraints that create substantial barriers to simultaneously achieving both objectives.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Impact damage of narrow silicon carbide (SiC) ceramics with and without environmental barrier coatings (EBCs) by various foreign object debris (FOD) simulants

The leading and trailing edges of turbine airfoils are highly susceptible to impact by foreign object debris (FOD) entrained in the gas stream of turbine engines. In this study, a narrow specimen geometry is implemented to study the FOD impact behavior of low curvature airfoil edges. Silicon carbide (SiC) ceramic specimens with and without an environmental barrier coating (EBC) are used as target materials. The EBC consists of an air plasma sprayed mullite topcoat (~ 166 µm) and silicon bond coat (~ 58 µm). Spherical (∅ 1.5 mm) FOD simulants of silicon nitride (Si3N4), partially stabilized zirconia (PSZ), and steel are used as impactors. Additionally, a modified gas gun is used to generate impact damage at normal incidence and velocities ranging between 300 to 400 m/s. In situ phase contrast X-ray radiographs, which render 2D representations of the internal transient damage, are captured during the impact experiments. Impactor hardness and toughness are found to primarily influence damage in the coating. Relative to wide specimens, the narrow specimens experience a greater level of cracking and this is postulated to result from reduced self-confinement. Irrespective of specimen geometry and impactor material type, limited cracking (i.e. enhanced shielding) is observed for the coated condition.

36 MATERIALS SCIENCE↗
DOE OSTI2023

RCT Module 2.12: Shipment and Receipt of Radioactive Material [Slides]

The basis of regulations governing the packaging and shipping of radioactive material is to keep radioactive material from affecting the environment during transportation and to keep the environment from affecting the integrity of the radioactive material. The package itself is to be designed and constructed to be the effective barrier between the environment and the radioactive material; thus, most of the regulatory restrictions apply to the package and the method of shipment used to transport the package. To reduce any potential hazard, the regulatory requirements become more restrictive as the quantity, concentration, and potential hazard of the radioactive material increase.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Circular Economy Contributions to Decarbonizing the US Steel Sector

The potential benefits of the circular economy (CE) for decarbonization have recently attracted much attention in the academic and grey literature. The department of energy (DOE) industrial decarbonization roadmap highlight that in addition to the four pillars (energy efficiency, electrification, low-carbon fuels, feedstocks, and energy sources, and carbon capture, utilization, and storage (CCUS)) identified in the roadmap, "scenarios [...] will need to be developed that incorporate materials efficiency and circular economy strategies". Moreover, the roadmap identifies hard-to-abate CO2 emissions across the five industrial subsectors included in the analysis (iron & steel, chemical, food & beverage, refining, and cement manufacturing). Thus, additional options to decarbonize the industrial sector, like the CE, could prove beneficial to address those hard-to-abate emissions. Moreover, they may be less costly, require less R&D or incentives, and be more readily adopted than other strategies such as energy efficiency and CCUS. While the Industrial Decarbonization Roadmap includes some CE strategies (e.g., the increasing market share of steel from electric arc furnaces - which incorporate steel scrap), a deeper dive into what role the CE could play in the United States (US) industrial decarbonization is needed. In this work, we present several industrial decarbonization scenarios that incorporate materials efficiency and circular economy strategies for the iron & steel subsector. The scenarios identify barriers (including technical limits and constraints), opportunities, and R&D needs.Moreover, we estimate the contribution of those scenarios to reducing the industrial sector's CO2 emissions and their potential synergies with the Industrial Decarbonization Roadmap's four pillars. Iron & steel manufacturing was responsible for 90 million tons of industrial CO2 emissions in 2020 - 7% of the industrial sector's total process- related emissions. Besides recycling - which presents technical limitations due to trace contaminants - CE strategies on the demand side could lower iron & steel manufacturing emissions (e.g., the development of lighter products or business models that encourage a more intensive use). This study reviews barriers, opportunities, and trade-offs for 5 material efficiency strategies. Many topics explored in the review call for further research.

barriers↗
DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chasing protons in lithium-ion batteries

Parasitic reactions between delithiated cathode materials and non-aqueous electrolytes have been a major barrier that limits the upper cutoff potential of cathode materials. It is of great importance to suppress such parasitic reactions to unleash the high-energy-density potential of high voltage cathode materials. Although major effort has been made to identify the chemical composition of the cathode electrolyte interface using various cutting edge characterization tools, the chemical nature of parasitic reactions remains a puzzle. This severely hinders the rational development of stable high voltage cathode/electrolyte pairs for high-energy density lithium-ion batteries. This report highlights our latest effort in understanding the chemical/electrochemical role of the cathode electrolyte interface using protons as a chemical tracer for parasitic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of Nanoconfinement on Polymer Chain Dynamics

Here, we report on a study of the effects of nanoconfinement on polymer chain dynamics within the framework developed by Muthukumar [Muthukumar, M. (1991). Journal of Non-Crystalline Solids, 131, 654-666.], who suggests that there is an entropically controlled dynamical regime between the Rouse and the reptation regimes that affects the power law dependence on molecular weight of the transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Confinement and Processing Can Alter the Morphology and Periodicity of Bottlebrush Block Copolymers in Thin Films

Bottlebrush block copolymers (BBCPs) are intriguing architectural variations on linear BCPs with highly tunable structure. Confinement can have a significant impact on polymer assembly, giving rise to changes in morphology, assembly kinetics, and properties like the glass transition. Given that confinement leads to significant changes in the persistence length of bottlebrush homopolymers, it is reasonable to expect that BBCPs will see significant changes in their structure and periodicity relative to the bulk morphology. Understanding how confinement influences assembly will be important for designing BBCPs for thin film applications including membranes, integrated photonic structures, and potentially BCP lithography. In this work, in order to study the effects of confinement on BBCP conformation and morphology, a blade coating was used to prepare films with continuous variation in film thickness. Unlike thin films of linear BCPs, islands/holes were not observed, and instead mixtures of parallel and perpendicular morphologies emerge after annealing. The lamellar periodicity ($L_0$) of the morphologies is found to be thickness dependent, increasing $L_0$ with decreasing film thickness for blade coated films. Films coated out of tetrahydrofuran (THF) resulted in a single well-defined lamellar periodicity, verified through atomic force microscopy (AFM) and grazing incidence small-angle X-ray scattering (GISAXS), which increases dramatically from the bulk value (30.6 nm) and continues to increase as the film thickness decreases. The largest observed $L_0$ was 65.5 nm, and this closely approaches the estimated upper limit of 67 nm corresponding to a fully extended backbone in a bilayer arrangement. Films coated out of propylene glycol methyl ether acetate (PGMEA) resulted in a mixture of perpendicular lamellae and a smaller, likely cylindrical morphology. The lamellar portion of the film shows the same thickness dependence as the lamellae observed in the THF coated films. The scaling of the lamellar $L_0$ with respect to film thickness follows predictions for confined semiflexible polymers with weak excluded volume interactions and can be related to models for confinement of DNA. Spin coated films shows the same reduction in periodicity, although at very different film thicknesses. This result suggests that the material has shallow free-energy barriers to transitioning between different $L_0$ and morphologies, a property that could be taken advantage of for patterning diverse structures with a single material.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗
DOE OSTI2023

Review—Earth-Abundant, Mn-Rich Cathodes for Vehicle Applications and Beyond: Overview of Critical Barriers

Broadening the portfolio of cathode active materials for Li-ion battery applications is now more important than ever. Recent focus on enabling diversity and security in supply chains, as well as concerns over sustainability of a massively growing energy storage market, have put emphasis on enabling more Earth-abundant cathode materials as an attractive strategy. With respect to relatively near-term options, manganese-based cathodes are particularly interesting. In this work, we discuss some of the challenges associated with advancing the development of manganese-based oxides and, in particular, those that take advantage of complex local structures and/or over-lithiated compositions. Discussion centers on the representative, lithium- and manganese-rich class of cathodes and considerations to future development are given that range from the atomic-scale to the electrode level.

25 ENERGY STORAGE↗
DOE OSTI2023

Chapter 10.02 - Neutron Scattering Studies of Materials for Hydrogen Storage

Hydrogen storage presents a significant barrier to the widespread adaptation of hydrogen as an energy source in mobile and stationary applications. The development of new candidate hydrogen storage materials is therefore an outstanding goal in the field of inorganic chemistry. Neutron scattering techniques - including diffraction, inelastic, and quasielastic scattering - are integral in investigating these materials. Here, we review some of the key studies of candidate hydrogen storage materials which have employed neutron scattering techniques. We begin with a brief discussion of hydrogen's current position in the global energy landscape. Next, we provide a brief description of the theory and practical aspects of the neutron scattering techniques germane to the study of hydrogen storage. Then we enumerate the neutron scattering studies of candidate hydrogen storage materials, including metal hydrides, chemical hydrides, and porous compounds. We focus on the studies which helped develop our understanding of hydrogen storage by revealing the underlying fundamental physics and chemistry of hydrogen sorption in these systems. Finally, we provide an outlook to the future of hydrogen storage research.

chemical hydrides↗