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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 OSTI2025

Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide (SiC) [Zhao, J. Nature 2024, 625 (7993), 60−65, 10.1038/s41586-023-06811-0] provided an important step toward integration of the graphene-based system into active components in postsilicon micro- and nanoelectronics. However, the exact atomic-scale structure and complex bonding configurations of the first epitaxial graphene carbon layer (C buffer ) remain an open problem. Our recent report [Kolmer, M. Communications Physics 2024, 7 (1), 16, 10.1038/s42005-023-01515-3] has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the C buffer –SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Bias voltage and epitaxial graphene thickness-dependent characterization of the collective C buffer –SiC interface showed that “Si” vacancy sites beneath C buffer are stable under STM electric fields. Moreover, the vacancies introduce localized electronic states below the Fermi level, thereby enhancing the charge-transfer phenomenon across the interface.

Thupakula, Umamahesh [Ames Laboratory (AMES), Ames↗
DOE OSTI2026

Mechanistic transition of stainless steel 304L corrosion in MgCl 2 phase change material under thermal cycling

Magnesium chloride (MgCl 2 )-based molten salt phase change materials (PCMs) are promising candidates for thermal energy storage (TES) owing to their advantageous thermophysical properties, however, their high corrosivity in the molten state limits material compatibility. In this study, the corrosion behavior of 304?L stainless steel (SS304L) exposed to MgCl2 PCM was investigated as a function of thermal cycling (up to 9000 cycles) relevant to PCM-based TES systems. Microstructural changes and elemental redistribution at the alloy-salt interface under thermal cycling conditions were characterized using synchrotron-based X-ray fluorescence (XRF) and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM-EDS). Results show that corrosion is governed by selective Cr-dissolution and elemental diffusion near the interface and grain boundaries. A clear transition in the dominant corrosion mechanism is observed with increasing thermal cycles. Surface corrosion is the dominant mechanism up to 1000 cycles, whereas intergranular corrosion becomes the primary degradation mode beyond 2000 cycles. These mechanistic changes are interpreted in terms of evolving interfacial chemistry, microstructure and the diffusion-driven redistribution of alloying elements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluating the bond strength and fracture mechanisms of cold-sprayed zinc coating on AZ91 magnesium substrate via a combined experimental and computational approach

Magnesium (Mg) alloys are ideal candidates for automotive applications due to their high strength to weight ratio, castability, recyclability etc., however, they lack corrosion and oxidation resistance. Solid-state deposition techniques, such as cold spray, have been demonstrated to enhance their corrosion resistance as it relies on the severe plastic deformation of powder particles upon impact with the substrate to form a metallurgical bond with the substrate and within the coating. At cold sprayed interfaces, a heterogeneous microstructure is formed that includes some porosity, oxides and intermetallics which can significantly affect coating performance. Thus, establishing a direct correlation between the interface microstructure and its properties can aid in designing optimal cold spray parameters. In this study, we investigated the microstructure and mechanical properties of a zinc (Zn) coating deposited on a high pressure die cast (HPDC) AZ91 Mg substrate via high resolution scanning transmission electron microscopy, in situ micro-tensile testing, and finite element method (FEM) modeling. Micro-tensile pillars fabricated using the plasma focused ion beam (PFIB) successfully isolates the coating-substrate interface within the gauge length. The average bond strength of Zn-Mg interface was determined to be ∼140 MPa with failure occurring partially at the interface and mostly into the coatings. A detailed microstructural characterization revealed evidence of a strong metallurgical bonding at the Zn-Mg interface and formation of the C14 MgZn 2 laves phase interlayer resulting in a mixed mode of fracture during the micro-tensile experiments. FEM modeling reveals the stress distribution along the interfaces and suggests that a MgZn 2 layer thickness between 200–400 nm is optimum to increase the bond strength and minimize the triaxiality. Such a site-specific interfacial analysis with correlative computational modeling provides crucial insight into the overall performance of cold spray interfaces.

Bond strength↗
DOE OSTI2025

Microstructural Characterization of AGR-2 TRISO-coated Particle Buffer, IPyC, and Buffer-IPyC Interfaces

Investigating the microstructural, mechanical, and chemical behaviors of Tristructural Isotropic (TRISO) fuel particles is vital for its qualification and use in advanced reactors. Central to the study of TRISO particles is understanding the silicon carbide (SiC) layer's ability to confine fission products, with failure mechanisms linked to chemical degradation following mechanical degradation of the buffer and IPyC layers. Research has been done to quantify the micro-tensile properties of the buffer, inner pyrolytic carbon (IPyC), and buffer-IPyC interlayer regions and their interactions within both irradiated and un-irradiated TRISO particles. Techniques such as atom probe tomography (APT) and transmission electron microscopy (TEM) have also been deployed to examine microstructural defects and fission product distribution in detail. The goal is to understand layer delamination, establish connections between microstructure and mechanical attributes, and inform computational predictions of fuel performance. This work may help refine predictive models of TRISO fuel behavior and facilitating its certification for use in advanced reactors.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Decoupling first-cycle capacity loss mechanisms in sulfide solid-state batteries

Solid-state batteries (SSBs) promise more energy-dense storage than liquid electrolyte lithium-ion batteries (LIBs). However, first-cycle capacity loss is higher in SSBs than in LIBs due to interfacial reactions. The chemical evolution of key interfaces in SSBs has been extensively characterized. Electrochemically, however, we lack a versatile strategy for quantifying the reversibility of solid electrolyte (SE) redox for established and next-generation SSB electrolytes. In this work, we perform tailored electrochemical tests and operando X-ray diffraction to disentangle reversible and irreversible sources of capacity loss in positive electrodes composed of Li 6 PS 5 Cl SE, Li(Ni 0.5 Mn 0.3 Co 0.2 )O 2 (NMC), and carbon conductive additives. We leverage an atypically low voltage cutoff (2.0 V vs. Li/Li + ) to quantify the reversibility of SE redox. Using slow (5.5 mA g NMC −1 ) cycling paired with >100 h low-voltage holds, our cells achieve a surprising 96.2% first-cycle coulombic efficiency, which is higher than previously reported (mean: 72%, maximum: 91.6% across surveyed literature). We clarify that sluggish NMC relithiation kinetics have been historically mistaken for permanently irreversible capacity loss. In conclusion, through systematic decoupling of loss mechanisms, we uncover the unexpected reversibility of SE redox and isolate the major contributors to capacity loss, outlining a strategy for accurate assessment of next-generation SE materials and interface modifications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Effect of Ambient Organic Acids on the Water Structure at ${\rm TiO}_{2}$ Interfaces

A molecular-level understanding of the effects of ambient organic compounds on the wettability of titanium dioxide ( ${\rm TiO}_{2}$ ) surfaces is relevant to many of its energy-related and environmental applications. Herein, we focus on two common atmospheric carboxylic acids, formic and acetic acid, and characterize their adsorption/ desorption at the aqueous interfaces of anatase and rutile ${\rm TiO}_{2}$ using molecular dynamics with an ab initio deep neural network potential. Our simulations show that these acids prefer to be localized in the interfacial water layers close to the ${\rm TiO}_{2}$ surface where they are stabilized by the interaction/exchange of their acid proton with a surface oxygen, rather than chemisorb at the surface Ti sites by displacing the adsorbed water. Notably, these acids make the surface of anatase hydrophobic, whereas the larger fraction of adsorbed water dissociation can offset their effect on rutile. Furthermore, these results provide a picture where carboxylic acids control the wettability of ${\rm TiO}_{2}$ largely through acid-base chemistry at the interface rather than chemisorption on the oxide surface, a finding that can help improve the design of self-cleaning surfaces and photocatalytic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Creep and failure at metal-oxide interfaces

Small-scale bicrystal creep experiments were performed on contacts formed via in situ high-temperature diffusion bonding of metal-oxide interfaces including Ag-ZrO 2 , Pd-ZrO 2 , Pt-ZrO 2 , and Ag-high entropy oxide. This work characterizes deformation and failure at metal-oxide interfaces during mechanical loading. Interfacial sliding can be activated easily, while tensile interfacial creep was not observed at any condition of stress or temperature measured. Plastic strain, instead, localizes within the metal under tensile loading. A variety of mechanisms for plastic strain occur in the metal including lattice dislocation-mediated plasticity, twinning, low-angle grain boundary formation, and low-angle grain boundary creep. Surface and low-angle grain boundary diffusion occur under conditions where no metal-oxide tensile creep is observed, highlighting the significant differences in their interfacial mechanical response. High-temperature interfacial failure occurs when the mean curvature at the contact neck is approximately zero and the applied stresses comparable to brittle fracture stresses. The brittle fracture stresses were measured to be σ ƒ = 180 ± 90 MPa at the Ag-ZrO 2 interface at 225 °C, σ ƒ = 460 ± 160 MPa at the Pd-ZrO 2 interface at 680 °C, and σ ƒ = 640 ± 440 MPa at the Pt-ZrO 2 interface at 1010 °C.

Creep↗
DOE OSTI2025

Observation of Anisotropic Dispersive Dark-Exciton Dynamics in CrSBr

Many-body excitons in CrSBr are attracting intense interest in view of their highly anisotropic magneto-optical coupling and their potential for novel optical interfaces within spintronic and magnonic devices. Characterizing the orbital character and propagation of these electronic excitations is crucial for understanding and controlling their behavior; however, this information is challenging to access. High resolution resonant inelastic x-ray scattering is a momentum-resolved technique that can address these crucial questions. Here, we present measurements collected at the Cr 𝐿 3 -edge which show a rich spectrum of excitations with a variety of spin-orbital characters. While most of these excitations appear to be localized, the dispersion of the lowest energy dark exciton indicates that it is able to propagate along both the 𝑎 and 𝑏 directions within the planes of the crystal. This two-dimensional character is surprising as it contrasts with electrical conductivity and the behavior of the bright exciton, both of which are strongly one dimensional. The discovery of this propagating dark exciton highlights an unusual coexistence of one- and two-dimensional electronic behaviors in CrSBr.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Thermodynamics of Bimetallic Joints between Titanium and Tantalum Produced by Laser Powder Bed Fusion

Laser powder bed fusion (LBPF) is currently the most mature metal additive manufacturing (AM) technology. While it does not have the same flexibility as directed energy deposition techniques to produce compositional gradients, LPBF can still be used to generate bimetallic parts by depositing one metal on a build plate made of another. Here, in this study, we print combinations of Ti-6Al-4V with Ta and characterize defects that occur at the interface. We use thermodynamic modeling to explain the formation of keyhole porosity and solidification cracks when Ta is built on a Ti baseplate, and the lack of defects when the materials are reversed. By understanding the mechanisms that lead to defect formation, the methodology demonstrated here can be applied to other material systems to efficiently design bimetallic LPBF processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Recent Progress in Solid‐State Lithium Batteries through Cathode Microstructure Engineering

A high‐performance cathode is necessary to realize the great potentials of solid‐state batteries such as high energy density and long cycle life. It is also needed to validate electrolyte performance, which is lacking. Currently, cathodes for solid‐state batteries are thinner and have lower cathode active material content than their lithium‐ion battery counterpart, resulting from insufficient conductivity and limiting the battery energy density. This review article provides an overview of recent development in cathode microstructures and their impact on battery properties, including compatibility between cathode and electrolyte, cathode architecture design, interface engineering, correlation between material properties, cathode processing approaches, and performance, as well as the advanced characterization methods used to understand the above correlations . Some perspectives on future development are shared including utilizing in situ and operando characterization tools to better understand dynamic evolution of the cathode/electrolyte interface, adapting artificial intelligence and machine learning to design and optimize cathode structures. The article is aimed to promote research interest on cathode development and advance solid‐state battery technologies.

cathode engineering↗
DOE OSTI2026

Roadmap on advanced and / real-time characterisation of solid state materials and devices for energy applications

A strong societal and political drive is motivating the development and optimization of novel energy conversion and storage systems for decarbonization. The successful implementation of solid state devices such as fuel cells and secondary batteries depends, however, on achieving ambitious targets in terms of performance, reliability and cost competitiveness. Research and technology are addressing these needs through a holistic approach including exploration of new materials and nanoarchitectures, as well as system engineering. These significant efforts require the support of appropriate characterization tools capable of assessing nanometer-scale phenomena such as concentration profiles of ionic and electronic charges, local chemical compositions and their evolution over time across interfaces. This roadmap provides an overview of selected advanced characterization techniques for energy materials and devices. Specific focus is put on in situ/operando methods for probing electrochemical phenomena in real-time under realistic working conditions. Experts in the field provide an extensive review of the current state of the art in 2025 and the current and future challenges for the characterization of local chemistry and kinetics in the bulk of the material, in nanoarchitectures (e.g. thin films) and at the interfaces (e.g. grain boundaries, phase contacts, solid/liquid and solid/gas interfaces) . The aim is to provide a detailed guide to the techniques, describing opportunities and bottlenecks for their practical deployment and examples of successful applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Separated reactant mix width across diffusion-dominated and hydrodynamically dominated interface mix in inertial confinement fusion implosions

Diffusion-dominated mix in inertial confinement fusion (ICF) is characterized where the majority of the mix occurs in the immediate fuel-shell interface while hydrodynamic-dominated mix pulls shell material from farther away into the central fuel. A thin (150 nm) separated reactants ICF mix platform is highly sensitive to the amount of mix from the first micron of shell-fuel interface. This fine-spatial resolution platform has revealed that material mix in moderate convergence ( CR ∼ 12 ) ICF implosions is dominated by a diffusion mechanism. This technique has now been expanded across a set of OMEGA ICF implosions, observing an increase in mix width and mix amount for cooler, slower, and more compressive implosions. Hydrodynamic simulations require a buoyancy-drag mix model to capture the increasing mix width, suggesting a transition between these two mix mechanisms. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Interfacial Inversion of Stealth Surfactants

Amphiphilic macromolecular surfactants segregate to liquid–liquid interfaces, thereby reducing the interfacial tension and free energy. Here, we investigated “stealth surfactants” in the form of core–shell bottlebrush polymers comprised of pH-responsive diblock copolymer side chains forming a hydrophilic core and a hydrophobic shell, enabling solubility in oil. At liquid–liquid interfaces, these polymers undergo a structural “inversion”, with hydrophilic blocks segregating into the aqueous phase and hydrophobic blocks residing in the oil phase. The reconfiguration kinetics and surfactant properties are influenced by multiple factors, including the molecular weights of the backbone and side chain components, the hydrophilic-to-hydrophobic balance of the side chains, and the pH of the aqueous phase. An observed nonmonotonic dependence of interfacial tension with time is attributed to a progressive structural inversion, where the projected area of the macromolecule onto the interface decreases. To validate this inversion hypothesis, interfacial properties were characterized by sum-frequency generation vibrational spectroscopy, which revealed configurational changes of the core–shell bottlebrush polymers at the fluid interface and revealed a pH-dependent interfacial coverage. Coarse-grained molecular dynamics simulations supported these experimental findings, showing that the pH-responsive core and hydrophobic shell assume a time-averaged configuration with orientations parallel and perpendicular to the plane of the interface, respectively. These findings open routes to design multistimuli-responsive polymeric surfactants and compatibilizers, expanding their potential applications in advanced interfacial systems.

Stealth surfactants↗
DOE OSTI2026

Systems Engineering and Analysis in Support of a US Federal Staging Facility for UNF

The US Department of Energy Office of Nuclear Energy (DOE-NE) Office of Spent Fuel and High-Level Waste Disposition is examining a set of system options and conducting supporting analyses to inform the development of an integrated waste management system, which may include one or more federal staging facilities (FSFs) for used nuclear fuel (UNF ) sited using a collaborative siting process. This paper focuses on the ongoing activities in two systems engineering and analysis work areas: (1) data and tools development, validation, and maintenance and (2) systems engineering execution. Within the first work area, the STANDARDS 5.0 UNF data and analysis tool, formerly known as UNF-ST&DARDS, is being developed as a foundational resource to assist in the management of UNF data. It has the key capability to model UNF throughout the entire back end of the fuel cycle. STANDARDS also includes several compatible analysis tools for the time-dependent characterization of UNF and related systems by interfacing with the SCALE code system for nuclear analysis and COBRA-SFS for thermal analysis. Also, within the data and tools area is the Next Generation System Analysis Model (NGSAM), which is an agent-based simulation software tool expressly designed to be capable of modeling the waste management system, including the transportation of UNF to and from a FSF. NGSAM has been developed to enable informed decision-making by providing the capability to analyze various potential system options for the management of UNF and high-level radioactive waste. Finally, in the systems engineering execution area, the team has begun to apply a disciplined systems engineering approach at the system level along with supporting analysis to guide the development of the FSF project requirements (including associated transportation infrastructure). Systems engineering principles and practices and their adaptation/application to design and development activities will ensure that the waste management system is effectively implemented as work proceeds. Other activities include investigating the implications of changes in various assumptions and parameters related to waste management systems, such as UNF acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, and different assumed facility operation start dates. Keywords: federal staging facility (FSF), used nuclear fuel (UNF), integrated waste management (IWM) system, Next Generation System Analysis Model (NGSAM), STANDARDS, systems engineering

Joseph, Robert↗
DOE OSTI2024

Technical report Letter: RAFM, ODS steels and MMLC for Nuclear energy application

The lifetime, thermodynamic efficiency, safety and economic viability of new generation fission and fusion reactor concepts can largely be tied to the mechanical performance and stability of structural alloys under extreme environments. In this context, engineered nano materials could have broad-reaching impact on the future of advanced nuclear fuel-cycle and reactors. These systems are characterized by a large number density of interfaces which are efficient sinks for point defects and moderately biased; therefore limiting the deleterious effects of irradiation. Broadly, nuclear nano-technology deals with the use of the latest engineered-nanomaterials for improving the nuclear power performances and safety in all areas of nuclear energy production to bring new generations of nuclear power units. New advanced fuel assembly designs also have implications for securities and safeguards. To support the readiness for potential future license applications, an understanding of the technologies that would enable new reactor designs in the areas of component performance and domestic safeguards is necessary. This technical report letter work explores the technical issues and potential regulatory considerations associated with developing and adopting fuel claddings made of advanced nano- materials. Specifically three classes of nanomaterials are considered: (i) reduced activation ferritic/martensitic (RAFM) steels, (ii)oxide dispersed steels (ODS) and (iii) multi-metallic layered composites (MMLC).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Revealing Phase Heterogeneity in Vertically Aligned Nanocomposites via Plan-View Electron Energy Loss Spectroscopy

Hydrogen utilization in clean energy technologies is challenged by limited storage and transport within materials, owing to the complex hydrogen kinetics at interfaces [1]. Understanding these interfacial mechanisms at the nanoscale is crucial for developing improved materials for hydrogen applications, particularly proton-conducting fuel cells (PCFCs). Vertically aligned nanocomposites (VANs) grown by pulsed laser deposition (PLD) offer a unique platform for investigating the interfacial effects on hydrogen transport due to their well-defined interfaces parallel to the direction of charge transport [2-4]. To investigate hydrogen transport, the two phases within the VANs were chosen as BaZr 0.9 Y 0.1 O 3-x (BZY), a known proton conductor, and Pr 0.1 Ce 0.9 O 2-x (PCO), a mixed ionic-electronic conductor [5]. This PCO-BZY VANs architecture allows the investigation of how the interface between a proton conductor and a mixed conductor influences hydrogen transport. However, because of the small size of hydrogen, it is difficult to discern the nature of its interactions with interfaces from bulk measurements at the macroscale, thus necessitating nanoscale measurements [6]. Electron energy loss spectroscopy (EELS) allows for nanometer-resolution probing of the local atomic structure and chemistry at the BZY/PCO interface. In this study, plan-view analysis of PCO-BZY VANs films was employed to characterize the structure and phase distribution of the VANs and investigate the interface between the nanostructures. The films were imaged using scanning electron microscopy (SEM) in the Hitachi S-4800 SEM, collecting secondary electron images using mixed upper and lower detectors. Then, plan-view transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) EELS were employed using a JEOL ARM300 microscope operated at 300kV with a Gatan K3 GIF Continuum detector to study the distribution of the BZY and PCO phases through the film. As a result, spectrum images were acquired at a dispersion of 0.18eV per channel and denoised afterward by principal component analysis (PCA) method.

Griffin, Elizabeth [Northwestern University, Evans↗
DOE OSTI2024

Enhanced charge carrier extraction and transport with interface modification for efficient tin-based perovskite solar cells

Interface modification improves charge carrier extraction in tin-based perovskite solar cells. Tin-based perovskites have become the most promising non-lead perovskites due to their ideal band gap and low toxicity. Although the open circuit voltage of tin-based perovskite solar cells (TPSCs) continues to approach the theoretical value, the short-circuit current is still far from the theoretical value. Here, we describe an interface modification method by regulating the property of hole transport layer, PEDOT:PSS, which improves the surface molecular morphology and the energy level alignment of PEDOT:PSS/perovskite interface. Advanced GIWAXS and IR s-SNOM characterization are conducted to achieve multi-dimensional characterization of nanoscale surface morphology and chemical distribution of PEDOT:PSS. With the multi-attribute optimization, charge carrier extraction and non-radiative recombination are also improved. The resultant TPSCs exhibit a higher power conversion efficiency of 13.32% in compared with the control device of 10.50%, accompanied with an increase in the short-circuit current from 18.10 to 20.50 mA cm −2 and FF from 68.23% to 76.43%. This work demonstrates a reliable strategy for improving charge carrier extraction and device performance for lead-free TPSCs.

Zhao, Zhenzhu↗