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DOE OSTI2025

Quantum graph models for transport in filamentary switching

The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices the behavior of which is closely tied to the properties of the filament. Until recently, experimental investigation of the low-temperature regime and quantum transport effects has been limited. However, with growing interest in understanding the true impacts of the filament on device conductance, comprehending quantum effects has become crucial for quantum neuromorphic hardware. Here, we discuss quantum transport resulting from filamentary switching in a narrow region where the continuous approximation of the contact is not valid, and only a few atoms are involved. In this scenario, the filament can be represented by a graph depicting the adjacency of atoms and the overlap between atomic orbitals. Using the theory of quantum graphs with locally diffusive node scattering, we calculate the scattering amplitude of charge carriers on this graph and explore the interplay between filamentary formation and quantum transport effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗

DOE OSTI2026

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗

DOE OSTI2025

Large language model-driven database for thermoelectric materials

Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.

Database↗

DOE OSTI2026

Nanoscale Observation and Control of Quasiparticle Induced Magnetic Noise in a Superconducting Resonator

Superconducting circuits are arguably taking a leading role in driving the ongoing quantum technological revolution. A detailed knowledge of the microscopic fluctuating electromagnetic properties plays an important role in advancing the circuitry design, testing, and material integration of cutting-edge superconducting quantum electronics. Here, in this work, we report scanning nitrogen-vacancy (NV) quantum sensing of local magnetic noise environment of an on-chip superconducting resonator. We find that quasiparticle-induced fluctuating magnetic fields can drive NV spin relaxation, which shows a peak value around the superconducting transition point of niobium at the thermal equilibrium state. External microwave driving at the resonator mode frequency significantly increases the quasiparticle density, leading to enhancement of magnetic noise. We further perform optically detected magnetic resonance measurements to demonstrate quasiparticle magnetic noise mediated off-resonant dipole coupling between the NV center and niobium resonator. Our Letter reports experimental observation of the Hebel-Slichter peak signature by an external sensor outside of a superconductor. The presented study also highlights the advantages of quantum sensors in investigating miniaturized superconducting devices, providing insights into their future performance improvements.

Li, Senlei [Georgia Institute of Technology]↗

DOE OSTI2025

Cyclic Peptides for Lanthanide Binding

Lanthanide ions are difficult to separate from one another due to their similar chemical properties. The discovery of lanthanide-binding peptides and proteins in nature has led to an increased interest in the possibility of utilizing the strong binding of peptides to lanthanide ions for their separations; as such, there has been an effort to identify or design peptides with improved lanthanide binding and selectivity toward particular lanthanide ions. Here, in this study, we designed and characterized lanthanide-binding cyclic peptides (LBCPs) with molecular dynamics simulations, electronic structure calculations, and emission spectroscopy. Luminescent decay measurements were done to determine the number of water molecules coordinated to the Eu 3+ ion in Eu-LBCP complexes and compare to the predicted number of water molecules by computation to assess the lanthanide-binding affinity of LBCPs. Measured stability constants show binding of the LBCPs to the Eu 3+ ion with stronger than micromolar affinity. We were able to identify multiple peptides that selectively bind to middle lanthanides. We describe the structural basis of the lanthanide-binding selectivity trend with strongest binding to the middle lanthanides, followed by the heavier lanthanides, and finally to the lighter ions.

ions↗

DOE OSTI2023

Enhancing Charge Storage of Mo 2 Ti 2 C 3 MXene by Partial Oxidation

Abstract Driving the pseudocapacitive redox intercalation in 2DMXenes with neutral electrolytes is important for safer, more sustainable, and improved electrochemical charge storage. Single transition metal MXenes, such as Ti 3 C 2 , have shown great promise for energy storage, owing to their high conductivity and redox activity. Mixed metallic MXenes, such as out‐of‐plane ordered Mo 2 Ti 2 C 3 , have remained underexplored in energy storage because of the absence of redox activity in most of the electrolytes. Simultaneous structural modifications and instigating intercalation pseudocapacitance in neutral electrolytes could be a viable strategy for enhancing their electrochemical properties. Herein, a facile synthesis of partially oxidized Mo 2 Ti 2 C 3 MXene (PO‐Mo 2 Ti 2 C 3 ) exhibiting improved charge storage capability is demonstrated. Optical, structural, and spectroscopic analyses indicate the formation of oxide nanostructures upon thermal oxidation of Mo 2 Ti 2 C 3 . This leads to an enhanced energy storage capability with remarkably improved cyclability as well as a high Coulombic efficiency in a neutral LiCl electrolyte. This work highlights the importance of structural modifications of MXenes to enhance their charge storage and shows the promise of less explored double transition metal MXenes in energy storage.

Chemistry↗

DOE OSTI2026

Elimination of detrimental grain boundary segregation in garnets

Garnet Li 7 La 3 Zr 2 O 12 electrolyte is considered a key enabler of solid-state batteries with Li metal electrodes, but the grain boundaries impair its performance. To date, the understanding of grain boundary structures and its impact on performance remains elusive. Here, we show that element segregation at Li 7 La 3 Zr 2 O 12 grain boundaries critically governs Li transport and nucleation. During conventional sintering, Al, Ta, and La segregate at grain boundaries, locally depleting Li and creating space-charge layers that lower total ionic conductivity. Simultaneously, this segregation leads to higher electronic conductivity along grain boundaries, which promotes Li nucleation at grain boundary edges with increased risk of dendrite formation. The underlying mechanism of segregation is governed by both thermodynamic driving forces and diffusion kinetics. Building on this understanding, we develop a strategy to achieve segregation-free grain boundaries through a rapid sintering protocol that utilizes the onset of solid-state softening. This approach yields transparent, polycrystalline Li 7 La 3 Zr 2 O 12 with negligible grain boundary impedance and enhanced dendrite tolerance. By elucidating the structural origins and electrochemical consequences of grain boundary segregation, this work provides a guidance for the rational optimization of solid electrolytes.

Energy - Storage↗

DOE OSTI2026

Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes

Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering rational defect engineering. Here, we overcome this limitation using an artificial intelligence-guided electron microscopy workflow to map the 3D topology and clustering of atomic vacancies in Ti3C2TX MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures-from isolated vacancies to nanopores-revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials.

2D materials↗

DOE OSTI2026

Correlated Ion Transport Governed by Dynamic Local Structure in High Concentration and Localized High Concentration Electrolytes

Understanding the dynamics of cluster formation and network percolation provides the mechanistic link between microscopic solvation structure and transport in concentrated electrolytes, including localized high-concentration electrolytes (LHCEs). Although recent studies have shown LHCEs to form micelle-like aggregates at specific compositions, a quantitative understanding of how solvation structures and transport properties depend on salt–solvent–diluent ratios remains limited. Here, we integrate molecular dynamics with Onsager transport analyses to chart the evolution of solvation microstructure and associated ionic transport in LiFSI/DMC/TTE, achieving good agreement with experimental conductivities across composition. We show that micelle formation arises from a dynamic instability of the cation–anion network, and that network percolation is the primary determinant of conductivity. Two compositional thresholds emerge: A critical network concentration (CNC) and a critical micelle concentration (CMC) that delineate transitions from extended percolating networks to micelle-like clusters and then to fragments. These structural transitions rationalize the nonintuitive conductivity decrease at intermediate dilution despite monotonically decreasing viscosity and provide composition-level design rules for LHCEs.

Mohanakrishnan, Rohith Srinivaas [University of Ca↗

DOE OSTI2025

Cold Spray Cobalt Magnetostrictive Electromagnetic Acoustic Transducers for High Temperature Structure Monitoring

The Department of Energy’s Advanced Sensors and Instrumentation program seeks to develop and qualify advanced sensors for the nuclear industry. Reliable high temperature and high radiation sensors for detection and characterization of structural flaws in pipes, vessels, and structurally critical components is a weakness for both conventional light water reactors with coolant T-hot approaching 350oC, and for advanced reactors with T-hot temperatures in excess of 500 to 800oC. Magnetostrictive Electromagnetic Acoustic Transducers using a cold spray cobalt coating have been proposed as a sensor design that can withstand these kinds of temperatures and radiation levels to serve as online sensors to detect flaws before cracks, pits, or erosion/corrosion flaws progress to through-wall failures. This report tests cold spray cobalt as part of a magnetostrictive EMAT for high temperature service. Cobalt is known to have strong magnetostrictive properties however the effect of cold spray application is not well studied. This program was surprised to discover that cold sprayed cobalt exhibited little or no magnetostrictive behavior until it was thermally annealed. Following annealing to 650oC however, cold spray cobalt did exhibit a magnetostrictive response. Work to date prior to this milestone report publication showed that magnetostrictive EMAT was successfully tested to 400oC with an alnico permanent magnet. The program plans to extend testing with an electromagnet to higher temperatures. This follow-on work will be reported under subsequent publications or as a revision to this report.

Glass, Samuel W.↗

DOE OSTI2026

Combinatorial deposition of Au–Bi alloys via high-rate magnetron sputtering

Gold–bismuth (Au–Bi) alloy films are promising candidate materials for inertial confinement fusion (ICF) hohlraums due to their high laser-to-x-ray conversion efficiency, particularly compared with Au, Ta–Au, and Bi hohlraums. However, the fabrication of uniform and dense Au–Bi alloy films remains a challenge. Here, we use a combination of Monte-Carlo modeling and experiments to demonstrate that the microstructure and properties of Au–Bi alloy films can be greatly improved when direct-current magnetron sputtering with high deposition rates of ⩾5 μm h -1 is used. Resultant films are ~90% of their maximum theoretical densities and have low O content of <1 at.%. Films with Bi content above 40 at. % exhibit high electrical resistivity >100μΩ cm, making them suitable for both magnetized and non-magnetized ICF schemes.

Materials science↗

DOE OSTI2024

High-Density Capacitive Energy Storage in Low-Dielectric-Constant Polymer PMMA/2D Mica Nanofillers Heterostructure Composite

The ubiquitous, rising demand for energy storage devices with ultra-high storage capacity and efficiency has drawn tremendous research interest in developing energy storage devices. Dielectric polymers are one of the most suitable materials used to fabricate electrostatic capacitive energy storage devices with thin-film geometry with high power density. In this work, we studied the dielectric properties, electric polarization, and energy density of PMMA/2D Mica nanocomposite capacitors where stratified 2D nanofillers are interfaced between the multiple layers of PMMA thin films using two heterostructure designs of the capacitors, PMMA/2D Mica/PMMA (PMP) and PMMA/2D Mica/PMMA/2D Mica/PMMA (PMPMP). The incorporation of a 2D Mica nanofiller in the low-dielectric-constant PMMA leads to an enhancement in the dielectric constant, with ∆ε ~ 15% and 53% for PMP and PMPMP heterostructures at room temperature. Additionally, a significant improvement in discharged energy density was measured for the PMPMP capacitor (Ud ~ 38 J/cm3 at 825 MV/m) compared to the pristine PMMA (Ud ~ 9.5 J/cm3 at 522 MV/m) and PMP capacitors (Ud ~ 19 J/cm3 at 740 MV/m). This excellent capacitive and energy storage performance of the PMMA/2D Mica heterostructure nanocomposite may inform the fabrication of thin-film, high-density energy storage capacitor devices for potential applications in various platforms.

Biochemistry & Molecular Biology↗

DOE OSTI2024

Accessing bands with extended quantum metric in kagome Cs 2 Ni 3 S 4 through soft chemical processing

Flat bands that do not merely arise from weak interactions can produce exotic physical properties, such as superconductivity or correlated many-body effects. The quantum metric can differentiate whether flat bands will result in correlated physics or are merely dangling bonds. A potential avenue for achieving correlated flat bands involves leveraging geometrical constraints within specific lattice structures, such as the kagome lattice; however, materials are often more complex. In these cases, quantum geometry becomes a powerful indicator of the nature of bands with small dispersions. We present a simple, soft-chemical processing route to access a flat band with an extended quantum metric below the Fermi level. By oxidizing Ni-kagome material Cs 2 Ni 3 S 4 to CsNi 3 S 4 , we see a two orders of magnitude drop in the room temperature resistance. However, CsNi 3 S 4 is still insulating, with no evidence of a phase transition. Using experimental data, density functional theory calculations, and symmetry analysis, our results suggest the emergence of a correlated insulating state of unknown origin.

Science & Technology - Other Topics↗

DOE OSTI2025

Spin-strain interactions under hydrostatic pressure in α-RuCl 3

We investigate the effects of hydrostatic pressure on 𝛼−RuCl 3 , a prototypical material for the Kitaev spin model on a honeycomb lattice with a possible spin-liquid ground state. Using ultrasound measurements at pressures up to 1.16 GPa, we reveal significant modifications of the acoustic properties and the 𝐻−𝑇 phase diagram of this material. Hydrostatic pressure suppresses the three-dimensional magnetic order and induces a dimerization transition at higher pressures. At low pressures, the sound attenuation exhibits a linear temperature dependence, while above 0.28 GPa, it becomes nearly temperature independent, suggesting a shift in the phonon scattering regime dominated by Majorana fermions. These findings provide new insights into spin-strain interactions in Kitaev magnets and deliver a detailed characterization of the 𝐻−𝑇 phase diagram of 𝛼−RuCl 3 under hydrostatic pressure.

Focused ion beam↗

DOE OSTI2026

A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules

Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.

Martirez, John Mark P. [Princeton Plasma Physics L↗

DOE OSTI2026

Electron temperature relations and the direct N, O, Ne, S, and Ar abundances of 49 959 star-forming galaxies in DESI data release 2

We present the largest direct-method abundance catalogue of galaxies to date, containing measurements of 49 959 star-forming galaxies at z<0.96 from DESI (Dark Energy Spectroscopic Instrument) data release 2. By directly measuring electron temperatures across multiple ionization zones, we provide constraints on a number of electron temperature relations. Using the temperature measurements, we derive reliable abundances for N, O, Ne, S, and Ar, and measure the evolution of abundances and abundance ratios of as a function of metallicity and other galaxy properties. Our measurements include direct oxygen abundances for 49 507 galaxies, leading to the discovery of the two most metal-poor galaxies in the nearby Universe, with oxygen abundances of 12+log⁡(O/H)=6.77−0.03+0.03 dex (1.2 per cent Z⊙⁠) and 12+log⁡(O/H)=6.81−0.04+0.04 dex (1.3 per cent Z⊙⁠). We identify a rare outlier population of 24 galaxies with high-N/O ratios at low metallicity, reminiscent of galaxy abundances observed in the early Universe. We find the Ne/O ratio is constant at low metallicity but increases gradually at 12+log(O/H)>8.105±0.004 dex. We show that the S/O and Ar/O abundance ratios are strongly correlated, consistent with the expected additional Type Ia enrichment channel for S and Ar. In this work, we present an initial survey of the key properties of the sample, with this data set serving as a foundation for extensive future work on galaxy abundances at low redshift.

Scholte, D. [Edinburgh U., Inst. Astron.] (ORCID:0↗

DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗