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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Effect of Antagonistic Binder–Catalyst Interactions on Catalytic Activity in Lithium–Sulfur Batteries

Lithium-sulfur (Li-S) batteries are a promising next-generation energy storage solution, as they can reduce reliance on critical transition metals while offering high energy densities. However, their deployment is hindered by low sulfur utilization and the formation/diffusion of lithium polysulfides (LiPSs). While transition-metal catalysts and polymeric binders have been independently developed to enhance redox kinetics and LiPS adsorption, their mutual compatibility has remained largely unexplored. We show here that binder-catalyst interactions can significantly impact catalytic performance. Employing TiO 2 as a generic catalyst, the electrochemical performance is shown to depend strongly on the binder environment. TiO 2 paired with lithiated polyacrylic acid (LiPAA) shows benign interactions, resulting in enhanced cycle life. In contrast, pairing TiO 2 with protonated PAA produces antagonistic interactions that hinder Li 2 S growth. A mechanistic analysis unveils that the carboxylic H atom in PAA promotes COO − coordination to Ti sites, occupying catalytic centers and suppressing LiPS adsorption, increasing charge transfer and diffusion resistances. This phenomenon is observed across multiple catalysts, indicating that COOH-functionalized binders may broadly hinder catalytic activity. Overall, this study underscores the need for holistic cathode design and identifies binder-catalyst compatibility as an important parameter for high-performance Li-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

WAMS-Based HVDC Damping Control for Cyber Attack Defense

Owing to the fast and large power regulating the capacity of the HVDC system, the wide-area measurement system (WAMS) based high voltage direct current (HVDC) system has been regarded as a prospective solution to deal with the low-frequency oscillation issue. However, due to the vulnerability of the WAMS communication, WAMS based HVDC system control can be a prime target of malicious penetrations that could lead to disastrous events. To remediate this adverse effect, an improved WAMS based HVDC damping control framework is proposed in this paper. First, a lightweight network named Attack Shuffle convolutional neural Networks (ASNet) is proposed to learn the characteristics of cyber attacks. Then, a model-free-based cyber attack defense framework is introduced to quickly identify the attack types based on the continuous wavelet transform and ASNet. Additionally, an improved control framework of the WAMS and HVDC-based wide-area power oscillation damping control (WH-PODC) is developed to provide different response control for mitigation of the impact of cyber attacks. Finally, the performance of the proposed WH-PODC control framework is evaluated with real PMU data in multiple scenarios in RTDS, where the results indicate that the response intensity can be kept under multiple types of cyber attacks while providing similar effectiveness in oscillation suppression to conventional controls.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Innovating Distributed Embedded Energy Prize (InDEEP): A Lessons Learned Report

The U.S. Department of Energy's Water Power Technologies Office (WPTO) launched the Innovating Distributed Embedded Energy Prize (InDEEP) in March 2023 to accelerate innovation in Distributed Embedded Energy Conversion Technologies (DEEC-Tec) for ocean wave energy. Administered by the National Laboratory of the Rockies (NLR) with technical support from Sandia National Laboratories (SNL), InDEEP focused on the development of small, distributed, and embeddable energy converters (DEECs) and their integration into scalable DEEC-Tec metamaterials for marine renewable energy applications. Spanning three phases over two years, InDEEP awarded approximately $2.3 million to teams from academia, industry, and startups. Phase I emphasized conceptual design. Phase II moved into the prototyping of individual DEECs. Phase III required integration into functional DEEC-Tec metamaterial prototypes. Across 60 submissions, teams explored a wide range of energy conversion mechanisms - including piezoelectric, variable-capacitance, ionic, and inductive methods. Note, the prize did not include the design nor demonstration of ocean wave energy conversion systems. Rather, the prize only required participants to design and demonstrate individual DEECs and corresponding DEEC-Tec metamaterials. This prize utilized a mix of novel and proven techniques to attract participants from outside marine energy, including an engagement leaderboard, robust recruitment, technical expert mentorship, and a suite of technical trainings. Key insights from the competition emphasized that DEEC-Tec metamaterials must be intentionally designed to produce beneficial emergent behaviors - advantages that go beyond simply combining multiple DEEC units. Top-performing teams showed that thoughtful design of system architecture, coordinated deformation, and systems adaptabilities could unlock meaningful performance gains both at the DEEC system level and DEEC-Tec metamaterial system level. A critical realization was that many DEEC-Tec metamaterials could benefit from being designed to accept lower-frequency energy inputs and shift those into higher-frequencies per each DEEC making up the respective DEEC-Tec metamaterial. Other important takeaways included the need for rigorous and quantitative performance testing, effective integration of power conditioning electronics, and the pivotal role of material science in enabling innovative, adaptive DEEC-Tec-based energy conversion designs. InDEEP also helped establish a growing DEEC-Tec community of practitioners, attracting participants from beyond traditional marine energy sectors. Through a strong support infrastructure, InDEEP fostered early-stage innovation and laid a foundation for future DEEC-Tec-based ocean wave energy conversion solutions - positioning DEEC-Tec as a promising pathway toward scalable, resilient ocean wave energy conversion. Through focused R&D of individual DEECs and their integration into DEEC-Tec metamaterials, alongside a growing, multidisciplinary community catalyzed by InDEEP, there is a strong opportunity to drive a disruptive shift in ocean wave energy conversion design and development. This convergence of novel architectures, emergent behaviors, and collaborative innovation positions DEEC-Tec as a transformative approach, moving the field from rigid, centralized energy conversion-based designs to resilient, modular systems highly adaptable for real-world ocean wave energy conversion applications.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

A Novel Multi-Agent Deep Reinforcement Learning-enabled Distributed Power Allocation Scheme for mmWave Cellular Networks

We consider the power allocation problem over shared spectrum for millimeter-Wave (mmWave) cellular downlink. Existing approaches usually find sub-optimal solutions by solving a non-convex optimization which leads to scalability issues due to centralized control. Therefore, distributed and adaptive approaches are desirable. Recently, model-free Deep Reinforcement Learning (DRL) has achieved success in such wireless resource management tasks. By modeling the radio environment as a Markov Decision Process (MDP) with the base stations (BSs) being the agents, power allocation can be automated at the agent level with comparable throughput performance to conventional centralized schemes. The multi-agent setting presents new challenges as the radio environment is impacted by the joint actions of the agents and is no longer stationary from any individual agent’s perspective. Existing literature bypasses this non-stationarity violation by ignoring it which may cause performance degradation. To tackle this issue, we propose a distributed continuous power allocation scheme based on a modified version of multi-agent Deep Deterministic Policy Gradient (MADDPG) that is tailored for the distributed multiple-agent setting. The proposed scheme employs a centralized-training distributed-execution framework where Q-functions are trained over subsets of BSs while each BS determines its transmit power based only on its own local observation. It admits constant per-BS communication and computation complexity and is thus scalable to large networks. Numerical evaluation shows that the proposed scheme adapts well to a wide range of interference conditions and can achieve comparable or better performance than several state-of-the-art non-learning approaches.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Assessing CLUBB PDF Closure Assumptions for a Continental Shallow-to-Deep Convective Transition Case Over Multiple Spatial Scales

Assumed-PDF (probability density function) higher-order turbulence closures (APHOCs) are now widely used for parameterizing boundary layer turbulence and shallow convection in Earth system models (ESMs). A better understanding of the resolution-dependent behavior of APHOCs is essential for improving the performance of next-generation ESMs with intended horizontal resolutions finer than 10 km. In this study, we evaluate the PDF family of Analytic double-Gaussian 1 implemented in Cloud Layers Unified By Binormals (CLUBB) over a range of spatial scales (Dx) from 2 to 100 km. A 120-km-wide large eddy simulation (LES) for a continental convection case during 2016 Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) field campaign serves as benchmark to evaluate the PDF closure using an off-line approach. We find during the shallow convection period, the CLUBB PDF closure tends to produce positive biases of cloud properties and liquid water flux near cloud base for all scales of analysis. It produces negative biases for these variables near cloud top that are more severe for Dx larger than 25 km. Results show that replacing the CLUBB-parameterized moisture and temperature skewnesses with LES-derived ones can fix most of the biases if clipping of input moments is allowed to prevent the occurrence of unrealizable solutions. Overall, the performance of the PDF closure is better for smaller Dx = 2–5 km than for larger Dx = 50–100 km; for a given grid spacing, it is better when the convective clouds become deeper in the late afternoon. Likely causes for the resolution dependence and implications for improving the PDF closure are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

An Exact Algorithm for the Linear Tape Scheduling Problem

Magnetic tapes are often considered as an outdated storage technology, yet they are still used to store huge amounts of data. Their main interests are a large capacity and a low price per gigabyte, which come at the cost of a much larger file access time than on disks. With tapes, finding the right ordering of multiple file accesses is thus key to performance. Moving the reading head back and forth along a kilometer long tape has a non-negligible cost and unnecessary movements thus have to be avoided. However, the optimization of tape request ordering has rarely been studied in the scheduling literature, much less than I/O scheduling on disks. For instance, minimizing the average service time for several read requests on a linear tape remains an open question. Therefore, in this paper, we aim at improving the quality of service experienced by users of tape storage systems, and not only the peak performance of such systems. To this end, we propose a reasonable polynomial-time exact algorithm while this problem and simpler variants have been conjectured NP-hard. We also refine the proposed model by considering U-turn penalty costs accounting for inherent mechanical accelerations. Then, we propose a low-cost variant of our optimal algorithm by restricting the solution space, yet still yielding an accurate suboptimal solution. Finally, we compare our algorithms to existing solutions from the literature on logs of the mass storage management system of a major datacenter. This allows us to assess the quality of previous solutions and the improvement achieved by our low-cost algorithm. Aiming for reproducibility, we make available the complete implementation of the algorithms used in our evaluation, alongside the dataset of tape requests that is, to the best of our knowledge, the first of its kind to be publicly released.

Honoré, Valentin↗
DOE OSTI2021

The Cosmological Bootstrap: Spinning correlators from symmetries and factorization

We extend the cosmological bootstrap to correlators involving massless spinning particles, focusing on spin-1 and spin-2. In de Sitter space, these correlators are constrained both by symmetries and by locality. In particular, the de Sitter isometries become conformal symmetries on the future boundary of the spacetime, which are reflected in a set of Ward identities that the boundary correlators must satisfy. We solve these Ward identities by acting with weight-shifting operators on scalar seed solutions. Using this weight-shifting approach, we derive three- and four-point correlators of massless spin-1 and spin-2 fields with conformally coupled scalars. Four-point functions arising from tree-level exchange are singular in particular kinematic configurations, and the coefficients of these singularities satisfy certain factorization properties. We show that in many cases these factorization limits fix the structure of the correlators uniquely, without having to solve the conformal Ward identities. The additional constraint of locality for massless spinning particles manifests itself as current conservation on the boundary. We find that the four-point functions only satisfy current conservation if the s, t, and u-channels are related to each other, leading to nontrivial constraints on the couplings between the conserved currents and other operators in the theory. For spin-1 currents this implies charge conservation, while for spin-2 currents we recover the equivalence principle from a purely boundary perspective. For multiple spin-1 fields, we recover the structure of Yang--Mills theory. Finally, we apply our methods to slow-roll inflation and derive a few phenomenologically relevant scalar-tensor three-point functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Digitalization Guiding Principles and Method for Nuclear Industry Work Processes

The commercial U.S. light-water reactor fleet has been operating at historical efficiency, reliability, and safety over the last decade. Nuclear power has the highest capacity factor of any other power generation technology while also serving as the largest baseload source for carbon-free energy. Despite this remarkable achievement, continued operations for many plants are threatened due to fierce electricity market competition and rising operations and maintenance costs of which continued maintenance of obsolete analog equipment is a contributor. The digital age and associated technologies are where the future lies in process control, and nuclear has yet to take full advantage of the capabilities offered therein. The Light Water Reactor Sustainability Program (LWRS) at Idaho National Laboratory (INL), sponsored by the Department of Energy, has a mission to help the light-water reactor fleet manage its foundational capabilities to continue providing safe and reliable carbon-free power. LWRS helps support that mission by providing scientific, technology-based solutions for advanced concepts of operations with a more viable business model that will allow the fleet to continue to operate at peak levels through extended plant operation. The LWRS Digitalization Project at INL seeks to leverage digital technologies to synthesize and transform work processes. We provide a state-of-the-art analysis of digitalized work processes in nuclear power and investigate ways in which researchers at INL and the nuclear industry can work together to identify what data to access, how to access it, what to do with the data, and most importantly, how to use the insights for decision-making across all levels within the business. Borne from these considerations, we present four guiding principles for digitalization: develop a coherent digitalization plan, apply human factors engineering, establish data governance, and anticipate unintended consequences. Together, these principles form a method that plants can use to effectively to digitalize nuclear industry work processes. Our guiding principles are informed by multiple knowledge sources. First, we document activities from the Work Digitalization Initiative, which was conceived as a means for nuclear organizations to help define and standardize the industry’s approach to digitalizing work. Second, we detail primary research conducted with industry professionals regarding drivers and barriers to digitalization adoption. We present survey results that demonstrate what the industry hopes to get out of digitalization and the ways that INL can continue to support the industry’s digital transformation. Third, we present a digitalization use case with industry partners NextAxiom Technology and Xcel Energy. The project objective was to transform the current condition report work process from paper to digital, incorporating digitalized principles. We report the development of the application and lessons learned. The accomplishments achieved by this research and development serve to identify critical needs for plant guidance in support of digitalization implementation and contribute to the knowledge and strategies available for utilities considering or undertaking digitalization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Benefits Of Automated Construction And Energy Efficiency Measures In Modular Homes

This article builds on and adds to a Buildings XV publication that introduced the Transformative Efficiency and Automation in Modular Homes (TEAMH) project. The TEAMH project sought to develop a scalable solution for producing modular homes with 20-50% energy savings and similar cost relative to site-fabricated single-family home construction. A key aspect of the project was assessing the potential for labor cost reductions through automation-assisted construction using light gauge steel (LGS). To quantify the advantages of this approach, side-by-side comparisons were made between traditional wood-framed construction and automation-assisted LGS construction. This demonstration involved constructing one wood-framed wall and several LGS test walls, accompanied by a time-and-motion study. The results indicated that automation assistance could decrease construction time and associated labor costs by as much as 46%. High-performance envelope technologies for exterior insulation and air sealing were evaluated to compare modular homes with site-built homes that meet the International Energy Conservation Code (IECC). A key technology considered was vacuum insulation panels (VIPs) with fiberglass cores. Guarded hot box testing of multiple full-scale wall assemblies containing different combinations of exterior continuous insulation systems containing phenolic foam and VIPs. Testing on various full-scale wall assemblies revealed that, with LGS construction, cavity insulation had minimal impact on exterior wall performance. Omitting cavity insulation can reduce labor and material costs while streamlining manufacturing, as its installation is labor-intensive and not easily automated due to the need for precise placement around wiring and other internal components. Guarded hot box tests of multiple LGS test walls with foam and VIP-based exterior insulation systems achieved R-values of up to 31 hr-ft2-°F/Btu. Finally, building energy modeling of multiple modular home designs indicated that the upgraded envelope assemblies can yield heating energy savings of up to 50% and cooling energy savings of up to 30% compared to IECC 2018 standards.

Shrestha, Som [ORNL] (ORCID:0000000183993797)↗
DOE OSTI2021

Potential-induced wetting and dewetting in pH-responsive block copolymer membranes for mass transport control

Wetting and dewetting behavior in channel-confined hydrophobic volumes is used in biological membranes to effect selective ion/molecular transport. Artificial biomimetic hydrophobic nanopores have been devised utilizing wetting and dewetting, however, tunable mass transport control utilizing multiple transport modes is required for applications such as controllable release/transport, water separation/purification and energy conversion. Here, we investigate the potential-induced wetting and dewetting behavior in a pH-responsive membrane composed of a polystyrene-b-poly(4-vinylpyridine) (PS-b-P4VP) block copolymer (BCP) when fabricated as a hierarchically-organized sandwich structure on a nanopore electrode array (NEA), i.e. BCP@NEA. At pH < pK a (P4VP) (pK a ~ 4.8), the BCP acts as an anion-exchange membrane due to the hydrophilic, protonated P4VP cylindrical nanodomains, but at pH > pK a (P4VP), the P4VP domains exhibit charge-neutral, hydrophobic and collapsed structures, blocking mass transport via the hydrophobic membrane. However, when originally prepared in a dewetted condition, mass transport in the BCP membrane may be switched on if sufficiently negative potentials are applied to the BCP@NEA architecture. When the hydrophobic BCP membrane is introduced on top of 2-electrode-embedded nanopore arrays, electrolyte solution in the nanopores is introduced, then isolated, by exploiting the potential-induced wetting and dewetting transitions in the BCP membrane. The potential-induced wetting/dewetting transition and the effect on cyclic voltammetry in the BCP@NEA structures is characterized as a function of the potential, pH and ionic strength. Additionally chronoamperometry and redox cycling experiments are used to further characterize the potential response. The multi-modal mass transport system proposed in this work will be useful for ultrasensitive sensing and single-molecule studies, which require long-time monitoring to explore reaction dynamics as well as molecular heterogeneity in nanoconfined volumes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Optimization Algorithm for Criticality Experiment Design Using Whisper

Many criticality experiments performed to aid in nuclear data evaluation are designed to maximize the sensitivity of the system’s effective neutron multiplication factor to a certain nuclide reaction pair over an energy region of interest. This is typically done by evaluating possible designs in a transport code such as MCNP and selecting the one with the highest desired sensitivity. A designer has many tools to try to maximize this sensitivity such as different moderators, reflectors, fuels, and geometries. This balancing act of identifying a critical and maximally sensitive system become very computationally expensive as more variables are added and higher precisions are desired. In order to identify these optimal configurations more efficiently a Particle Swarm Optimization (PSO) algorithm coupled with MCNP has been developed by Los Alamos National Laboratory (LANL). This algorithm has been used to design two upcoming criticality experiments that will be performed at the National Criticality Experiments Research Center (NCERC), located at the Nevada National Security Site, and operated by LANL, the only general-purpose critical experiments laboratory in the United States. PSO uses a population (swarm) of candidate solutions (particles) on a search space of dimensions such as moderator and reflector thicknesses or enrichments and concentrations. These particles move around the search space from generation to generation according to simple rules. Eventually, the swarm converges on the configuration that is both critical and maximally sensitive to a piece of nuclear data. PSO is well suited for criticality experiments as the algorithm is agnostic to the underlying physics, meaning it is effective on many different experimental setups. This algorithm has been modified to maximize the nuclear data similarity coefficient between an application case and an experiment aimed at replicating the application case using WHISPER, a nuclear criticality safety analysis tool. This allows for the efficient design of critical experiments informed by nuclear data sensitives.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Mechanical Behavior of High-Entropy Alloys: A Review

High-entropy alloys (HEAs) are materials that consist of equimolar or near-equimolar multiple principal components but tend to form single phases, which is a new research topic in the field of metallurgy, and have attracted extensive attention in the past decade. The HEAs families contain the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp)-structured HEAs. On the one hand, mechanical properties, e.g., hardness, strength, ductility, fatigue, and elastic moduli, are essential for practical applications of HEAs. Scientists have explored in this direction since the advent of HEAs. On the other hand, the pursuit of high strength and good plasticity is the critical research issue of materials. Hence, strengthening of HEAs is a crucial issue.In this chapter, we reviewed the recent work on the room-temperature elastic properties and mechanical behavior of HEAs, including the mechanisms behind the plastic deformation of HEAs at both low and high temperatures. Furthermore, the present work examined the strengthening strategies of HEAs, e.g., strain hardening, grain-boundary strengthening, solid-solution strengthening, and particle strengthening. The fatigue, creep, and fracture properties were briefly introduced. Lastly, the future scientific issues and challenges of HEAs were discussed.

Shang, Yuanyuan↗
DOE OSTI2025

Microreactor Automated Control System - Digital Twin Models and Advanced Control Systems Updates

Automation of control systems is expected to be important in the economic and safe operation of microreactors. Therefore, there is a need to develop and demonstrate automated control for microreactors, along with the development of testbeds for this purpose. This report provides updates on the status of a nonnuclear microreactor automated control system (MACS)—a real-time, hardware-in-the-loop testbed for non-nuclear testing of microreactor control system automation. A real-time hardware-in-the-loop testbed incorporates the realistic dynamics of physical systems into control system development and testing. The collaborative effort between Oak Ridge National Laboratory (ORNL) and Idaho National Laboratory (INL) resulted in the development of a prototypic microreactor plant-level digital twin that includes the reactor and a balance of plant system. Advanced control strategies were incorporated to demonstrate testing of control automation solutions. The gRPC communication protocol, which was implemented in the hardware-in-the-loop testbed by INL, was coupled to a digital twin model developed using the TRANsient Simulation Framework of Reconfigurable Models (TRANSFORM) library in Modelica. This digital twin simulation was tested with the ViBRANT hardware for realistic feedback and visual representation of control action in real time. A modular Python client structure was developed to manage functional mock-up unit-based simulation and real-time gRPC communication. Hardware-in-the-loop testing indicated that the modeled reactor—a natural-convection, molten-salt coolant loop configuration—responds well to control of drum positioning for modulation of reactor core power, as well as system-level control and downstream demand changes. Ongoing research is focused on integrating additional control algorithms that utilize data from newly included sensors within the MACS hardware testbed, as well as demonstrating and assessing the performance of the different automated control algorithms on multiple additional operational scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Beyond Strain: Controlling the Surface Chemistry of CsPbI 3 Nanocrystal Films for Improved Stability against Ambient Reactive Oxygen Species

Colloidal halide perovskite nanocrystals (NCs) have the possibility of easy scale-up due to their batch synthesis and have demonstrated excellent optoelectronic properties. In particular, perovskite NCs have remarkably high photoluminescence quantum yields in solution and as thin films and impressive open circuit voltages in photovoltaic devices. Despite these promising results, little work has been done to understand the stability of CsPbI 3 NCs for optoelectronic device applications. It has been previously shown that the ligands impart tensile surface strain, which stabilizes the black three-dimensional (3D) perovskite phase against phase degradation, making CsPbI 3 NCs some of the most structurally robust inorganic halide perovskites to date. However, understanding exactly how CsPbI 3 NCs degrade under ambient conditions is critical. Additionally, we demonstrate that the degradation mechanism of NCs is unique from, and 2 orders of magnitude slower than, their polycrystalline thin-film counterparts. Under specific conditions, CsPbI 3 NC films show a compositional instability instead of the phase instability seen in large grain CsPbI 3 . This is mediated through reactions with superoxide and other reactive oxygen species, which are initiated from surface defect states, O 2 and light. We then use this mechanistic insight to identify multiple strategies to prolong the lifetimes of CsPbI 3 NC films, by going beyond surface strain to mitigate key surface chemistries. We demonstrate that (1) minimizing the number of surface defects (2) using an alkylammonium bromide ligand surface treatment and (3) encapsulation with an oxygen scavenging layer all increase NC film lifetimes by inhibiting various steps in the photo-oxidation degradation reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Asymmetric pathways for lithium extraction and recovery based on the two-phase equilibrium of layered oxides

Electrochemical intercalation offers a promising platform for Li + extraction. However, only limited types of electrode materials have been investigated. The challenge to broaden and tailor materials for electrochemical intercalation-based Li + extraction lies in the lack of understanding of material’s response upon co-intercalation of multiple ions, therefore, paired process design to enable reversible Li + extraction and recovery. Here, we showcase the design of asymmetric ion pathways for Li + extraction and recovery for host material with complex Li + and Na + interaction using layered cobalt oxide as a model material. The two-phase equilibrium of Na 0.48 CoO 2 and Li 0.94 CoO 2 governs Li + selectivity when a high depth of intercalation is achieved (low vacancy level). We show that the relative rate between ion exchange and intercalation is critical to determine the ion pathways. The relationship can be quantitatively compared using the average pseudo ion exchange rate (C pseudoIX ) and the intercalation rate (C inter ). The ion pathways at the three regimes with C pseudoIX > C inter , C pseudoIX ~ C inter , and C pseudoIX < C inter are constructed. By selecting the optimized ion pathway and particle size, we demonstrate 9.7×10 4 Li + selectivity with 99% purity Li + recovery from an initial 1:1000 Li: Na molar ratio solution using 115 mAh/g specific capacity.

electrochemistry↗
DOE OSTI2025

Tailoring optical response of MXene thin films

Due to their attractive optical properties, 2D MXenes have garnered interest in nanophotonic and optoelectronic applications. However, tuning their properties typically requires the iterative synthesis of MXenes with a specific set of properties, such as the absorption band position, electronic conductivity, and dielectric constant. We demonstrate how to tailor the optical properties of MXene thin films over a broad 1500-nm wavelength range by mixing different ratios of highly conductive Ti 3 C 2 T x with poorly conductive Nb 2 CT x . By changing the MXene film composition, the epsilon-near-zero (ENZ) point, where the optical properties transit from dielectric to metallic, was varied in the spectral range from 1.1 to 2.6 µm. Additionally, we observed a reduction in absorption in some compositions compared to the absorption of the pure MXene films. Compared to other methods, this approach enables simple and continual tuning of MXene optical properties without requiring multiple time-consuming synthesis steps.

2D materials↗
DOE OSTI2024

Crystal growth and evolution of magnetism in the EuCuP-EuCuAs solid solution

The hexagonal EuMX (M = Cu, Ag, Au; X = P, As, Sb, Bi) compounds host interesting electronic and magnetic properties, with seemingly intertwined topology and transport properties. One key feature of such behavior is the nature of the ordered magnetic structure. In EuCuAs, a topological Hall effect is caused by a conical spin structure that emerges when a field is applied within the easy-plane (H ⊥ c) of the helical ground state that exists below the Neel temperature of T N = 14 K. On the other hand, EuCuP is an easy-axis ferromagnet with a Curie temperature T C near 31 K. Here, in this study, we investigate the evolution of the magnetic properties in EuCuAs 1-x P x single crystals with 0.16 ≤ x ≤ 0.75. Crystals grown by cooling slowly in a Sn flux possessed macroscale inhomogeneity of As/P, particularly for arsenic-rich crystals. However, growth in a Sn flux via an isothermal dwell at 600 °C produced crystals that were homogeneous within the resolution of the probes utilized to investigate these crystals. The unit cell volumes, Curie-Weiss temperatures, and magnetic transitions trend linearly with composition and the magnetic anisotropy is reduced in the alloys. The magnetization data of crystals with x = 0.16 and 0.24 indicate an easy-plane antiferromagnetic ground state while ferromagneticlike behavior is observed for crystals with x ≥ 0.41. The temperature-dependent magnetization data possess multiple transitions for compositions near EuCuAs 0.75 P 0.25 , revealing a competition of ground states in this arsenic-rich region of the phase diagram. Neutron diffraction data for EuCuP are also presented as a follow up to previous results that revealed a two-step transition at T C ; the observed data were consistent with ferromagnetic order at T = 5K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗