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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

Strain release through hydrogen bond–mediated layer twisting

Strain engineering, enabling the precise control over structure and functional properties, is a key strategy for the design of advanced materials. However, the mechanisms governing strain evolution and release at the nanoscale remain largely unexplored. In this study, we leverage in situ heating transmission electron microscopy and synchrotron x-ray spectroscopy to investigate the strain relaxation pathways of boehmite (γ-AlOOH) at 575 kelvin by revealing real-time structural dynamics. Through tracking the moiré pattern evolution, we identify distinct strain release mechanisms, including layer twisting, defect formation, and domain restructuring. Our neural network potential calculations reveal that energy fluctuations at small twist angles are dominated by an interference-like interaction modulation of hydrogen bonds between boehmite interlayers, with metastable twisted structures corresponding to local minima of the potential energy landscape. This work establishes a previously unidentified paradigm of two-dimensional layer twisting mediated by hydrogen bonding, offering insights into strain-driven transformation mechanisms, and thus may have broad implications for strain in material and earth sciences.

36 MATERIALS SCIENCE↗

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

Ultrafast high-endurance memory based on sliding ferroelectrics

The persistence of voltage-switchable collective electronic phenomena down to the atomic scale has extensive implications for area- and energy-efficient electronics, especially in emerging nonvolatile memory technology. We investigate the performance of a ferroelectric field-effect transistor (FeFET) based on sliding ferroelectricity in bilayer boron nitride at room temperature. Sliding ferroelectricity represents a different form of atomically thin two-dimensional (2D) ferroelectrics, characterized by the switching of out-of-plane polarization through interlayer sliding motion. We examined the FeFET device employing monolayer graphene as the channel layer, which demonstrated ultrafast switching speeds on the nanosecond scale and high endurance exceeding 10 11 switching cycles, comparable to state-of-the-art FeFET devices. These characteristics highlight the potential of 2D sliding ferroelectrics for inspiring next-generation nonvolatile memory technology.

Science & Technology - Other Topics↗

Silicate coprecipitation reduces green rust crystal size and limits dissolution-precipitation during air oxidation

Green rusts (GR) are mixed-valence iron (Fe) hydroxides which form in reducing redox environments like riparian and wetland soils and shallow groundwater. In these environments, silicon (Si) can influence Fe oxides’ chemical and physical properties but its role in GR formation and subsequent oxidative transformation have not been studied starting at initial nucleation. Green rust sulfate [GR(SO 4 )] and green rust carbonate [GR(CO 3 )] were both coprecipitated from salts by base titration in increasing % mol Si (0, 1, 10, and 50). The minerals were characterized before and after rapid (24 h) aqueous air-oxidation by x-ray diffraction (XRD), scanning electron microscopy (SEM), Fe extended x-ray absorption fine structure spectroscopy (EXAFS), and N 2 -BET surface area. Results showed that only GR(SO4) or GR(CO3) was formed at every tested Si concentration. Increasing % mol Si caused decreased plate size and increased surface area in GR(CO3) but not GR(SO4). GR plate basal thickness was not changed at any condition indicating a lack of Si interlayering. Air oxidation of GR(SO4) at all % mol Si contents transformed by dissolution and reprecipitation into lepidocrocite and goethite, favoring ferrihydrite with higher % Si content. Air oxidation of GR(CO3) transformed into magnetite and goethite but increasing Si caused GR to oxidize while retaining its hexagonal plate structure via solid-state oxidation. Our results indicate that Si has the potential to cause GR to form in smaller particles and upon air oxidation, Si can either stabilize the plate structure or alter transformation to ferrihydrite.

36 MATERIALS SCIENCE↗

Interference dislocations adjacent to emission spot

We studied interference dislocations (forks) adjacent to an emission spot in an interference pattern. We observed the adjacent interference dislocations in emission of excitons in a monolayer transition metal dichalcogenide and in emission of spatially indirect excitons, also known as interlayer excitons, in a van der Waals heterostructure. Our simulations show that the adjacent interference dislocations appear due to the moiré effect in combined interference patterns produced by constituent parts of the emission spot. In contrast to interference dislocations in coherent states, such as interference dislocations due to quantized vortices in condensates, the appearance of adjacent interference dislocations does not require coherence between the parts of the emission spot, indicating that interference dislocations can be observed in a classical system. Finally, we show that the interference dislocations in classical systems can appear in interference images for various spatially modulated emission patterns.

Leonard, J. R. [Univ. of California, San Diego, CA↗

Diffusion bonding of tungsten-vanadium-zirconium using vacuum hot pressing for the development of a low decay heat cladding solution for tungsten spallation targets

Tantalum has been used as cladding material for water-cooled solid tungsten targets at many leading spallation neutron production facilities thanks to its high neutron yield, manageable radiation damage behavior, and excellent corrosion/erosion resistance in radiation environments. However, from a safety hazard perspective, thermal neutron capture of tantalum in spallation environments causes a high specific decay heat in the target volume, which often becomes a limiting factor in increasing the beam power on the target. In this paper, we studied vacuum hot pressing (VHP) parameters to diffusion bond zirconium to tungsten to explore the feasibility of using zirconium alloys as an alternative cladding material to tantalum. Zirconium alloys have long been used as cladding material for early generation solid spallation targets, and nuclear fuel rods. In spallation environments zirconium has significantly lower decay heat with shorter decay time compared to tantalum. The hot isostatic pressing (HIP) of zirconium and tungsten is known to produce limited bonding quality due to the formation of the brittle ZrW2 intermetallic layer. To overcome this problem, placing a vanadium interlayer between tungsten and zirconium has been proposed by exploring parameter space in binary alloy phase diagrams. Under the VHP conditions, 860 ◦C at 70 MPa for 4 hours, Zr-V and V-W showed good diffusion bonding, which demonstrates the feasibility of a single step HIP process to make the zirconium alloy clad tungsten spallation volumes.

Lee, Yong Joong↗

PILBCP-IL Composite Ionomers for High Current Density Performance

Wide-spread commercialization of fuel cell electric vehicles using proton exchange membrane fuel cell (PEMFC) power sources requires that several existing limitations be addressed. These include: (1) a reduction in platinum (Pt) loading in the catalytic electrodes, (2) improvements in reactant and electronic mobility throughout the catalytic electrodes, (3) reduction in the reliance on materials derived from polluting “forever chemicals”, and (4) a significant improvement in the operational longevity of catalytic electrode components. In this project, a team of two universities, Drexel University and Texas A&M University, one national lab, National Renewable Energy Laboratory, and one company, General Motors, collaborated to develop a new cathode ionomer chemistry that would address these limitations and result in an improvement in performance over existing ionomer materials. The key technology developed through this collaborative project was a composite cathode ionomer encompassing an ionic liquid interlayer between Pt catalysts and a sulfonated polymerized ionic liquid block co-polymer (S-PILBCP) that possess the orthogonal properties of protonic conductivity and ionic liquid enhanced kinetics and durability (see schematic in Figure 1). The composite S-PILBCP ionomer eliminates many of the existing issues with perfluorosulfonic acid-based ionomers including active site blocking by sulfonate specific adsorption, restricted O 2 transport through ionomer films, limited humidity tolerance and active area loss for carbon pore confined catalyst particles, and use of polluting “forever chemicals”. Following successful integration of the developed composite ionic liquid into a PEMFC cathode catalyst layer, we demonstrate enhanced performance over Nafion containing cathodes with Pt/C and PtCo/C at both low and high current density. The performance with our composite S-PILBCP ionomer meets the Department of Energy (DOE) targets for light duty vehicle applications

08 HYDROGEN↗

A Scalable & Non-Destructive Characterization Strategy to Study Semiconductor/Dielectric Interfaces and Predict Wafer-Level Device Performance

The defect density present at the dielectric-semiconductor interface in an MOS structure directly influences the channel carrier characteristics in semiconductor devices, especially in wide bandgap material systems used in power devices. While these trap defects are typically quantified through electrical characterization of MOS-capacitor test structures, this treatment offers very little insight into the physical nature of interface defects. Such shortcomings demand a physical characterization strategy to guide fabrication optimization. X-ray photoelectron spectroscopy (XPS) is suggested as a viable technique to determine chemical data for dielectric interfaces formed using atomic layer deposition (ALD) on GaN substrates. Previously, 1-D XPS characterization has confirmed the presence of a Ga x O y interlayer between ALD dielectrics and the GaN substrate. In this work, XPS data is serially collected to form 2-D images of an ALD-Al 2 O 3 /GaN interface as a proof-of-concept experiment for in-situ XPS quality monitoring during ALD processing. The information provided by this work reveals some of the challenges for incorporating XPS characterization as an in-situ strategy during fabrication of GaN-based devices. Separately, electrical mapping of a 2-D array of ALD-Al 2 O 3 /GaN MOS-capacitor devices provide a means to quantify the spatial variations in interface quality across a single wafer. Physical characterization techniques, such as time-of-flight secondary ion mass spectroscopy, provide additional chemical information about the Al 2 O 3 /Ga x O y /GaN structure that complement the electrical mapping results. This analysis shows that a higher Ga x O y content correlates with higher interface state defects for trap energies deep in the band gap.

42 ENGINEERING↗

Location-Specific Microstructures and Properties of Haynes 282 Alloy with Laser-Wire DED Processing

In this work, the location-specific microstructures in terms of grain morphology, texture, γ′ precipitates, carbides, and residual strains were investigated in a series of laser-wire direct energy deposition (LW-DED) Haynes 282 alloys with varied processing parameters. A bimodal grain distribution was found in these as-printed and heat-treated alloys with columnar grains within the layers and fine equiaxed grains at the interlayer regions. Dominant <001> texture along the build direction with more obvious <111> orientation preference exists at the bottom layers, compared to the top layers. The gradient γ′-precipitates size distribution contributes predominantly to the observed gradient hardness distribution in the as-printed samples. The heat-treated 282 exhibit comparable yield strengths to those conventionally-processed counterparts, while the observed small deviation in their yield strengths is attributed to the Hall-Petch effect. This work establishes the correlation between location-specific microstructures and mechanical properties, providing valuable insights into future printing parameters and heat-treatment optimization.

Haynes 282↗

Low-Cost, Scalable Sorbents with Balanced Capacity-Kinetics-Thermodynamics for H2 Storage

The goal of this project is to utilize cutting-edge materials science, chemistry, and process engineering to demonstrate the feasibility of a new class of scalable sorbents with unprecedented balance of capacity-kinetics-thermodynamics for H 2 storage in fossil fuel power plants . The core fabrication leverages the unique exotic properties (e.g., high H 2 affinity, ultrahigh surface area, and exceptional thermal, mechanical and chemical stability) of the emerging 2D materials i.e. hexagonal boron nitride (hBN) followed by strategic coupling with alkali metals (Li, Na) dopants and optimal interlayer distance to deliver a stable, long-term energy storage for the grid. Figure 1 shows how this technology works.

08 HYDROGEN↗

Hydrogen isotope fractionation – Fundamental insights leaving to process scaleup

This final report summarizes the PhD research of Dr. Mayura Silva who was supported on the project from inception in August 2021 to his graduation in December 2023. Dr. Silva undertook a detailed examination of the eGicacy of graphene interlayers on H/D selectivity in electrochemical proton / deuteron pump cells. His work focused on the role of impurity cations (especially NH 4 * and Cu 2+ which are resident in membranes as a residual from the ammonium persulfate treatment used to remove copper backing from the graphene during membrane preparation), and on the composition of evolved gases from hydrogen / deuterium pump cells that were fed a 50:50 mixture of H 2 and D 2 gas. The key finding is that previous reports of very high H/D selectivity in hydrogen pump cells having Nafion | graphene | Nafion membranes installed were not reproduced.

08 HYDROGEN↗

Development of Next Generation Hierarchical Hybrid Cu-Si anode Batteries via Direct-Ink Writing Application: End of (6th) Month Report - November 2025

Sustainable renewable energy continues to be in dire need to effectively combat global warming. Emerging technology for electric vehicles/ devices remains in high demand that is not only lower in cost, more efficient, but safer in comparison to commercial materials on the market. Although first-generation lithium-ion batteries have exhibited extensive commercial application, conventional graphite no longer meets this increasing demand as an efficient anode material. Due to the fact that graphite has a subpar theoretical specific capacity (372 mAh g -1 ), thus significant limitations in rate capability (for potential faster charging at higher C-rates currently commercially available.). Alternatively, silicon has gained significant attention as a superior candidate to potentially surpass graphite. Due to silicon’s exceedingly high theoretical capacity (4,200 mAh g -1 ) in comparison to standard graphite, its abundance thus in turn it’s low-cost, in addition to exhibiting a significantly low working potential (< 0.4 V vs Li/Li + ). However, one of the main (and most detrimental) challenges is silicon’s tendency to expand in volume (> 300%) upon discharge as it begins the lithiation process. As a direct result, it causes not only for the particles to both crack and pulverize under mechanical stress as the volume continues to expand and contract during cycling. Upon assembling the cell, it needs to undergo ‘charging’ for initially discharging/ ‘activating’ the cell, otherwise commonly known as the ‘formation’ step. As a result a solid electrolyte interface (SEI) layer begins to form at the anode surface because some of the electrolyte begins to react during the formation process. However, this (SEI) layer is deemed as a ‘protective’ interlayer because in theory it prevents further reaction as the cell continues to cycle. However, due to the volume change it causes significant degradation at the interface. As cracking starts to occur at the anode surface, it results in a ‘new’ altered surface with each cycle that causes further reaction with the electrolyte as a byproduct quickly consuming active Li/ and more electrolyte. Thus, fracturing this ‘protective layer,’ causing significantly higher impedance as a result, and in turn a decline in capacity due to active Li-loss. In addition to the active material exfoliating off from the current collector, further contributing to the steady decline in capacity and overall performance. Current state of the art Si-anode batteries on the market range between a maximum content of 5-10 Si wt%. It has been previously reported Tesla has utilized SiO x -C anodes containing 5 wt% Si within their ‘Model 3/ Model X’ electric vehicles. However, more recent ‘Model 3’ vehicles have started to incorporate 10 Si wt%, in which they were able to increase their energy density upwards by approximately 30%. Recent effort has been focused on continuing to increase the wt% of Si being utilized, eventually to 100 wt% of Si, to maximize the energy density even further.

36 MATERIALS SCIENCE↗

On the Mechanical Behavior of LP-DED C103 Thin-Wall Structures

Laser Powder Directed Energy Deposition (LP-DED) can produce thin-wall features on the order of 1 mm. These features are essential for large structures operating in extreme environments such as regeneratively cooled nozzles and heat exchangers, which often make use of refractory metals. In this work, the mechanical behavior of LP-DED C103 was investigated via quasi-static tensile testing and low cycle fatigue (LCF) testing. The effects of vacuum stress relief (SR) and hot isostatic pressing (HIP) heat treatments were investigated for specimens in the vertical and horizontal build orientations during tensile testing. The AB and SR properties were lower than literature values for wrought and laser powder bed fusion (L-PBF) bulk components but higher than electron beam powder bed fusion (EB-PBF). The application of a HIP cycle improved strength by 7% and ductility by 27% past the initial as-built condition. Fracture images reveal that interlayer stress concentration sites are responsible for fracture in specimens in the vertical orientation. Meanwhile, fracture in the horizontal specimens mainly propagates at a slanted angle typical of plane stress conditions. The LCF results show cycles to failure ranging from 100 cycles to 8000 cycles for max strain levels of 2% and 0.5%, respectively. Fractography on the fatigue specimens reveals an increasing propagation zone as max strain levels are increased. The impact of these findings and future work are discussed in detail.

36 MATERIALS SCIENCE↗

Novel Charge-Ordered States in 1 T -IrTe 2

1T-IrTe 2 exhibits an intriguing series of charge-ordered states in both bulk and atomically thin layers. The charge orders in IrTe 2 emerge with consecutive first-order structural transitions involving in-plane Ir–Ir dimerization and interlayer Te–Te depolymerization, resulting in stripe patterns with various periods. Upon chemical doping, 1T-IrTe 2 can also be driven into a superconductor. Despite the intense research effort, a comprehensive understanding of the nature of the charge ordering and its relation to the superconductivity is yet to be reached. This review provides an overview of the novel charge orders and the emergence of superconductivity in IrTe 2 . Finally, we further introduce the recent studies on IrTe 2 nanoflake, in which novel charge orders attainable only in two-dimensional limits lay the grounds for an exotic phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dirac Magnon in Honeycomb Lattice Magnet NiTiO 3

We performed inelastic neutron scattering experiments on single-crystal samples of the honeycomb lattice magnet, ilmenite NiTiO 3 . Below the Néel temperature of 22 K, spin wave excitations with a band energy of 3.7 meV were observed. Further, the neutron energy spectra were well-reproduced by modeling the system as a ferromagnetic honeycomb lattice with antiferromagnetic interlayer coupling, using linear spin wave theory. Similar to another ilmenite CoTiO 3 , a crossing structure was observed at the K point, suggesting the presence of Dirac magnons in NiTiO 3 . Further calculations suggested the formation of Dirac nodal line.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Calculated lamellar binding. I

Van der Walls bound lamellar solids interlayer binding energy computational model, discussing talc and pyrophyllite equilibrium stacking arrangements and force constants

Phillips, J. M.↗

Computer simulation of impurity diffusion in silicon, part 1

The elementary classical models for idealized diffusion conditions are described, and the principles are then used in developing more realistic models. The practical models require some type of numerical analysis. The numerical techniques are outlined and details concerning their implementation are given. Some results are presented which were obtained with the computer programs implementing the numerical techniques with implicit and explicit methods. Special problems of impurity-rich interlayers forming between an oxide and silicon are considered. A set of computed curves for sheet resistance, junction depth, and oxide thickness for different diffusion schedules is included.

Gassaway, J. D.↗