Effects of Lu on the α-Al2O3/β-NiAl interface adhesion from first-principles calculations
Not provided.
Materials Science↗
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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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Perovskite Grown in Gallium Nitride Nanowire Matrix for Stable and High‐Efficiency X‐Ray Detection
High-quality quasi-2D perovskites in a GaN nano-wire matrix are grown to build a 3D hetero-structure for high-performance X-ray sensing. In the 3D hetero-structure, GaN nano-wire matrix serves as an n-type charge collector that can rapidly extract carriers through the bulk film of the perovskite layer. Together with a p-type top electrode, a p–i–n diode with the 3D hetero-structure is built, that exhibits a rectified current–voltage characteristic. After analyzing the interface energy alignment, it is found that the fermi levels of the perovskite and GaN are aligned in the dark, and a quasi-fermi level splits upon illumination, introducing a built-in electrical field at the interface. As a result, strong photo-induced current is observed from the diode without an external field. Finally, the 3D diode for X-ray detection demonstration is used, revealing a sensitivity of 308.9 µC Gy air -1 cm -2 at an exceptionally low applied field of 0.125 V µm -1 . The X-ray-induced signal from the 3D diode is stable after 155 cycles of X-ray irradiation under a constant electric field. This demonstration informs a new 3D architecture for high-performance X-ray sensing, and it shows that GaN is a robust n-type interface for perovskite optoelectronic devices.
36 MATERIALS SCIENCE↗
ToF-SIMS spectral data analysis of Paenibacillus sp. 300A biofilms and planktonic cells
Analysis of bacterial biofilms is particularly challenging and important with diverse applications from systems biology to biotechnology. Among the variety of techniques that have been applied, time-of-flight secondary ion mass spectrometry (ToF-SIMS) has many promising features in studying the surface characteristics of biofilms. ToF-SIMS offers high spatial resolution and high mass accuracy, which permit surface sensitive analysis of biofilm components. Thus, ToF-SIMS provides a powerful solution to addressing the challenge of bacterial biofilm analysis. This dataset covers ToF-SIMS analysis of Paenibacillus sp. 300A (300A) isolated from the Hanford site in Richland, WA. The strain is known to have metal and sulfur reducing properties and can be used for bioremediation, wastewater treatment, bioengineering and technology development. There is a current need to identify small molecules and fragments produced from bacterial biofilms. Static ToF-SIMS spectra of 300A were obtained using an IONTOF TOF-SIMS V instrument equipped with a 25 keV Bi 3 + metal ion gun. Identified molecules and molecular fragments are compared against known biological databases and the reported peaks have at least 65 ppm mass accuracy. These molecules range from lipids and fatty acids to flavonoids, quinolones, and other naturally occurring organic compounds. It is anticipated that the spectral identification of key peaks will assist detection of metabolites, extracellular polymeric substance molecules like polysaccharides, and biologically relevant small molecules using ToF-SIMS in future surface and interface research of bacterial biofilms.
Biofilms↗
Adsorption-Induced Surface Magnetism
We report the emergence of adsorption-induced magnetism from heterohelicene molecules on a nonmagnetic Cu(100) surface. Spin-polarized low-energy electron microscopy measurements reveal spin-dependent electron reflectivity for enantiopure 7,12,17-trioxa[11]helicene (TO[11]H) monolayers, indicating the formation of a spin-polarized state localized in the topmost copper layer. Control experiments on clean Cu(100) and TO[11]H on highly oriented pyrolytic graphite show no such effect, excluding artifacts and chirality-induced spin selectivity as origins. Spin-polarized density functional theory calculations with hybrid functionals attribute the magnetism to strong chemisorption, which induces hybridization between the molecular HOMO and copper s- and d-states, driving asymmetric spin-polarized charge redistribution at the interface. An extended Newns-Anderson-Grimley model incorporating on-site Coulomb repulsion in Cu d-orbitals reproduces the emergence of interfacial spin polarization above a threshold interaction strength, highlighting the key roles of hybridization parameters and Coulomb correlation. These findings reveal a mechanism for inducing magnetism at molecule-metal interfaces without inherently magnetic components, offering avenues for engineering spin-polarized states in organic-inorganic hybrid systems.
Hubbard model↗
Label-based Virtual Directories In dCache
Traditional filesystems organize data in directories. These directories are typically a collection of files whose grouping is based on a single criterion, e.g., the starting date of an experiment, experiment name, beamline ID, measurement device, or instrument. However, each file in a directory can belong to several logical groups, such as a special event type, experiment condition, or a part of a selected dataset. dCache is a storage system developed to store large amounts of scientific data, used by many HEP and Photon Science experiments. With recent developments in dCache, we have introduced a concept of file tagging, which dynamically groups files with the same label into virtual directories. The file labels can be added, removed, renamed, and deleted through the admin interface or via REST API. The files in virtual directories are exposed through all protocols supported by dCache. This contribution will describe the details of the implementation for file tagging in dCache and present our future development plans on automatic metadata extractions, a feature that will significantly simplify data management. Additionally, we are exploring the future use of virtual directories as a way to translate scientific data catalogs into filesystem views for direct data analysis.
Sahakyan, Marina [DESY]↗
Final Technical Report for DE-SC0021049: Manipulating interfacial reactivity with atomically layered heterostructures
This final technical report summarizes the work accomplished in this DOE Early Career Research Program project that has established moiré superlattice materials and two-dimensional (2D) heterostructures as a highly tunable platform for controlling heterogeneous charge transfer (ET) kinetics at solid-liquid interfaces. By precisely engineering van der Waals heterostructures of atomically thin 2D materials, particularly bilayer and trilayer graphene with controlled twist angles, this project demonstrated systematic control of interfacial charge transfer rates spanning three orders of magnitude. This research addresses fundamental questions about how electronic structure, charge localization, and atomic layer-dependent properties govern charge transfer at electrochemical interfaces, with broad implications for energy conversion, electrocatalysis, and next-generation electrochemical devices.
36 MATERIALS SCIENCE↗
Hands-On, Heads-Up: Blending Cyber T&E with Data Science-Driven Training in Jupyter Notebooks
In an era of increasingly sophisticated threats to critical infrastructure, cybersecurity professionals must be more than just aware; they must be immersed, agile, and equipped to operate in environments where failure is not an option. Nowhere is this truer than in the nuclear sector, where cyber-physical systems, regulatory scrutiny, and insider threat potential demand a new generation of hands-on, technically fluent defenders. This paper presents a unified training approach that integrates Cybersecurity Test and Evaluation (T&E) with data science techniques using Jupyter Notebooks as the interactive lab environment. The program centers on a modular, scenario-driven curriculum designed to build not just knowledge but practical capability in the assessment and defense of radiation detection systems, firmware interfaces, and operational security postures.
98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conductivity and large surface area, which facilitates lithium-ion adsorption and desorption. Scaffold surface chemistry is known to significantly influence performance outcomes, but the details of these interactions are not fully understood. Here, this study employs first-principles simulations to explore lithium transport and nucleation on graphene anodes with various surface chemistries. Using enhanced sampling techniques, ab initio molecular dynamics, and density functional theory calculations, we find that although surface chemistry has a minimal impact on lithium interfacial transport, it influences surface nucleation significantly. Both heteroatom dopants and intrinsic defects lower the nucleation barrier, creating a more favorable environment for lithium nucleation compared to pristine graphene. In addition, our results reveal a complex interplay between surface lithium concentration, lithium transport, and nucleation kinetics. These findings highlight the potential of surface modifications to precisely control nucleation processes on carbon-based anodes and provide design guidance for reducing dendrite formation and improving the cycle life of solid-state batteries.
36 MATERIALS SCIENCE↗
Rising Water Levels and Vegetation Shifts Drive Substantial Reductions in Methane Emissions and Carbon Dioxide Uptake in a Great Lakes Coastal Freshwater Wetland
ABSTRACT Coastal freshwater wetlands are critical ecosystems for both local and global carbon cycles, sequestering substantial carbon while also emitting methane (CH 4 ) due to anoxic conditions. Estuarine freshwater wetlands face unique challenges from fluctuating water levels, which influence water quality, vegetation, and carbon cycling. However, the response of CH 4 fluxes and their drivers to altered hydrology and vegetation remains unclear, hindering mechanistic modeling. To address these knowledge gaps, we studied an estuarine freshwater wetland in the Great Lakes region, where rising water levels led to a vegetation shift from emergent Typha dominance in 2015–2016 to floating‐leaved species in 2020–2022. Using eddy covariance flux measurements during the peak growing season (June–September) of both periods, we observed a 60% decrease in CH 4 emissions, from 81 ± 4 g C m −2 in 2015–2016 to 31 ± 3 g C m −2 in 2020–2022. This decline was driven by two main factors: (1) higher water levels, which suppressed ebullitive fluxes via increased hydrostatic pressure and extended CH 4 residence time, enhancing oxidation potential in the water column; and (2) reduced CH 4 conductance through plants. Net carbon dioxide (CO 2 ) uptake decreased by 90%, from −267 ± 26 g C m −2 in 2015–2016 to −27 ± 49 g C m −2 in 2020–2022. Additionally, diel CH 4 flux patterns shifted, with a distinct morning peak observed in 2015–2016 but absent in 2020–2022, suggesting changes in plant‐mediated transport and a potential decoupling from photosynthesis. The dominant factors influencing CH 4 fluxes shifted from water temperature and gross primary productivity in 2015–2016 to atmospheric pressure in 2020–2022, suggesting an increased role of ebullition as a primary transport pathway. Our results demonstrate that changes in water levels and vegetation can substantially alter CH 4 and CO 2 fluxes in coastal freshwater wetlands, underscoring the critical role of hydrological shifts in driving carbon dynamics in these ecosystems.
54 ENVIRONMENTAL SCIENCES↗
Application of printed strain gauges in prototypical nuclear reactor conditions
This report discusses the current development and testing of additively manufactured temperature sensors and resistive/ capacitive strain gauges. This has potential to improve the sensor design and manufacturing techniques to meet the requirements of in-pile monitoring of mechanical properties and structural health of materials and specimens in current and advanced nuclear test reactors (i.e., in terms of environment conditions, sample geometry, and materials compatibility). The developmental additively manufactured strain gauges are exposed to separate effects testing (i.e., mechanical strain (up to 1000 µe), high temperature (up to 700 °C)) to determine environmental factors that affect the performance of the strain gauge. The robustness and integrity of a printed strain gauge layer exposed to a molten salt environment for up to 500 hours was evaluated, with the goal of assessing material compatibility of printed strain sensors for instrumented surveillance test articles in molten salt reactors. In addition, sensor qualification methodologies are further developed for determining the reliability and robustness at the interface of the additively manufactured strain gauge materials.
36 - MATERIALS SCIENCE↗
A comparative computational and scanning electrochemical microscopy study of factors influencing electron transfer at the hydrogenated and pristine graphite – propylene carbonate electrochemical interface
Through scanning electrochemical microscopy and computational simulation, we show that hydrogen functionalization on graphitic carbon electrodes increases electron transfer kinetics to redox-active species in non-aqueous media.
Howard, Jason [Materials Science Division, Argonne↗
SQMS Nanofabrication Taskforce: Towards Fabrication of High Coherence Superconducting Qubits
SQMS Nanofabrication Taskforce, which brings together experts in nanofabrication and materials science at the SQMS Center, has been launched to implement novel materials, substrates, and fabrication techniques for high coherence superconducting quantum devices. In a first coordinated effort, the Nanofabrication Taskforce developed fabrication processes to eliminate the lossy materials at surfaces and interfaces of superconducting qubits to enhance qubit coherence. The initial results of this study demonstrated T1 enhancement by almost an order of magnitude with best T1 s reaching ~ 600 $\mu$s. [1] We attribute this improvement to the replacement of lossy native Nb oxide layer with native Ta oxide, which is thinner and less disordered. we are now currently working on strategies with an aim towards moving qubit coherence times to millisecond timescales and beyond. The results of a systematic study will be presented to address substrate preparation, alternative materials as low loss platforms (Nb, Ta, and Re), novel non-oxide forming low loss capping layers such as proximitized Au, optimized qubit designs, and optimized Josephson junction materials, processing, and design.
Bal, Mustafa↗
Shaping the Future of Self-Driving Autonomous Laboratories Workshop
The "Shaping the Future of Self-Driving Autonomous Laboratories" workshop, held in Denver on November 7-8, 2024, brought together leading experts from materials science and computing to address the growing need to revolutionize scientific research through AI-driven autonomous laboratories. The workshop identified critical challenges, including the integration of heterogeneous data, development of AI systems that understand fundamental physical principles, and comprehensive safety protocols. Key recommendations emerged around developing universal laboratory equipment interfaces, implementing automated metadata collection systems, and creating hybrid AI approaches that combine data-driven learning with scientific principles. The workshop emphasized maintaining human oversight while leveraging automation, transforming scientific education to prepare the next generation of researchers, and establishing a national consortium leveraging DOE facilities as anchors for broader collaboration with academia and industry. Participants stressed the urgency of addressing the growing disconnect between human decision-making timescales and modern instrumentation capabilities, highlighting the need for strategic automation while preserving essential human insight and oversight in the research process.
36 MATERIALS SCIENCE↗
Tuning Interface Electronic Properties via Chiral Two‐Dimensional Metal‐Organic Frameworks
Control over structural symmetries in nanomaterials offers a powerful approach to engineer electronic properties. For instance, breaking of mirror symmetries in two-dimensional (2D) materials with a hexagonal lattice can lead to nontrivial electronic topologies and correlated-electron phenomena. Yet, the impact of structural chirality on the electronic properties of 2D materials and interfaces remains underexplored. Here, how chiral phases of a 2D metal-organic framework (MOF) with a hexagonal lattice—consisting of hexaazatriphenylene molecules coordinated to Cu atoms—scatter, confine, and perturb the Shockley surface state (SS) electrons of an underlying Ag(111) substrate is investigated. Via low-temperature scanning tunneling microscopy and spectroscopy, noncontact atomic force microscopy, and numerical calculations based on an electronic plane-wave expansion method, modifications of the Ag(111) SS band structure are shown and quantified, including gap openings and lifts of band degeneracies, driven exclusively by the structural chirality of the 2D MOF phases. These findings highlight how structural symmetries, in particular chirality, affect electronic states at material interfaces, expanding on the toolkit for designing 2D materials with tailored electronic properties.
band structure engineering↗
Long‐Range Non‐Coulombic Coupling at the LaAlO 3 /SrTiO 3 Interface
The LaAlO 3 /SrTiO 3 interface hosts a plethora of gate‐tunable electronic phases. Gating of LaAlO 3 /SrTiO 3 interfaces is usually assumed to occur electrostatically. However, increasing evidence suggests that non‐local interactions can influence and, in some cases, dominate the coupling between applied gate voltages and electronic properties. Here, quasi‐1D ballistic electron waveguides are sketched at the LaAlO 3 /SrTiO 3 interface as a probe to understand how gate tunability varies as a function of spatial separation. Gate tunability measurements reveal the scaling law to be at odds with the pure electrostatic coupling observed in traditional semiconductor systems. The non‐Coulombic gating at the interface is attributed to a long‐range nanoelectromechanical coupling between the gate and electron waveguide, possibly mediated by the ferroelastic domains in SrTiO 3 . The long‐range interactions at the LaAlO 3 /SrTiO 3 interface add unexpected richness and complexity to this correlated electron system.
36 MATERIALS SCIENCE↗
Liquid-like spin dynamics in a hybrid Heisenberg-Ising antiferromagnet
Two-dimensional (2D) materials and their heterostructures enable unconventional electronic properties and functionalities not accessible in their bulk counterparts. This approach is now being extended to magnetic materials to engineer their spin structures and magnetic fields produced by them. However, spin dynamics of 2D magnetic heterostructures remain largely unexplored. Here, we demonstrate that heterointerfacing Heisenberg square-lattice antiferromagnet (AF) Sr 2 IrO 4 with its bilayer variant Ising AF Sr 3 Ir 2 O 7 in a superlattice leads to liquid-like spin dynamics in the former, characterized by slow recovery of the AF order after its transient suppression by an optical pump, and complete absence of spin waves except in an immediate vicinity of the ordering wavevector. Instead, the spin excitation spectra are dominated by isotropic continua, which in previous works have been interpreted as fractional spin excitations, or spinons, that extends to unprecedentedly low energies. Thus, our results provide a pathway to frustrated magnetism in square lattices by heterointerfacing two distinct types of AFs.
RIXS↗
Side-by-side evaluation of the outgassing rate and ultimate pressure achieved inside tubes made of low-carbon and stainless steel
The hydrogen outgassing rate of a vacuum chamber made of AISI 1020 low-carbon steel was found to be notably smaller than a similar chamber made of AISI 316L stainless steel following heat treatment at 150 °C. When the chambers were baked at 400 °C, the outgassing rate of the 1020 low-carbon steel chamber was approximately 2000 times smaller than that of the 316L stainless-steel chamber. After quantifying hydrogen outgassing rates, vacuum chambers made of 1020 low-carbon steel and 316L stainless steel were heated for a prescribed duration and then pumped with an ion pump and nonevaporable getter pump to reach “ultimate pressure.” The 1020 low-carbon steel chamber reached lower pressures than the 316L stainless-steel chamber. Monte Carlo simulation predictions using the measured hydrogen outgassing rates are in good agreement with the ultimate pressure measurements. Finally, our measurements indicate that low-carbon steel can provide pressures within the extreme high vacuum range (<7.5 × 10 -13 Torr) if care is taken to minimize the surface area contribution from stainless steel.
36 MATERIALS SCIENCE↗
Five Years of Dissolved Oxygen, Temperature, Salinity, Depth, Weather Data from a Transitioning Wetland at Beaver Creek, Washington, USA
Groundwater dissolved oxygen (DO) variability in coastal system remains poorly understood despite its importance for biogeochemical cycling and ecosystem modeling. Here we investigate the temporal variability in groundwater DO and its hydro-climatic drivers across hourly to seasonal timescales in a transitioning wetland at Beaver Creek, Washington, USA. The site is transitioning from a freshwater forest to a brackish tidal wetland following removal of a barrier in 2014 that prevented tides from accessing the freshwater creek. By utilizing novel optical dissolved oxygen instrumentation (Opti O2, LLC) we obtained continuous, high-frequency (5-minute), in-situ measurements of DO from the flood-plain from June 26th, 2019 through September 30th, 2024. This 63 month dataset is comprised of groundwater dissolved oxygen, temperature, water level and salinity timeseries from the floodplain. This dataset also includes rainfall, air pressure, air temperature, and solar radiation data collected with a co-located Campbell ClimaVUE50 weather sensor. All data is contained within a single csv (2019-06-26 to 2024-09-30 Beaver Creek DO, saln, BGS, temp, weather.csv) that can easily be viewed either using software such as Excel or using any text editor.
54 ENVIRONMENTAL SCIENCES↗