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At least 127 records · Page 7

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DOE OSTI2026

Correlative molecular-to-mesoscale evolution in conjugated polymers for intrinsically stretchable organic photovoltaics

Conjugated polymer thin films offer a unique combination of tunable optoelectronic properties and mechanical flexibility, making them as promising materials for intrinsically stretchable optoelectronic devices. However, achieving both mechanical robustness and high device performance remains a key challenge. Addressing this requires a fundamental understanding of how molecular and mesoscale structures evolve under mechanical strain. Here, we employ a comprehensive suite of X-ray spectroscopy and scattering techniques to investigate the multiscale structural evolution of conjugated polymer thin films during uniaxial deformation. We uncover a two-stage morphological response: an initial stage characterized by polymer chain alignment and rapid crystallite disruption, followed by continued chain orientation accompanied by intrachain torsion at higher strains. These correlative structural adaptations govern key material properties, including stress dissipation, optical absorption, and photovoltaic performance. Our findings establish a mechanistic framework for understanding deformation in semiconducting polymers and provide design principles for developing mechanically robust, high-performance stretchable electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Mining for Metal–Organic Systems: Chemistry Frontiers of Th-, U-, and Zr-Materials

The conceptual framework presented in this Perspective overviews the design principles of innovative thorium-based materials that could address urgent needs of the medicinal, nuclear energy, and waste remediation sectors from the lens of zirconium and uranium analogs. We survey the intersections of Zr, Th, and U chemistry with a focus on how the intrinsic behavior of each metal translates to broader material properties, including, but not limited to, structural and topological diversity, preferential metal–ligand binding, and reactivity. On the example of several classes of materials, including organometallic complexes, polyoxometalates, and the primary focus of this Perspective, metal–organic frameworks (MOFs), the design principles that govern the preparation of Zr-, Th-, and U-compounds, including oxophilicity, variation in oxidation states, and stable coordination environments have been considered. Further, we highlight how the impact of the mentioned variables may shift throughout the progression from discrete molecular systems to extended structures. We discuss the common assumption that zirconium-organic materials are typically considered a close analog of thorium-based congeners in areas such as material design and preparation. Through consideration of fundamental chemistry principles, we shed light on the relationships between Zr-, Th-, and U-based materials and highlight how a critical analysis of their distinct properties can be used to target a desired material performance. Finally, we provide a detailed understanding of Th-based materials chemistry by anchoring their fundamental properties between two well-studied reference points, zirconium- and uranium-containing analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Molecular Scale Tuning of Covalent Organic Frameworks for Enhanced Properties

Covalent organic frameworks (COFs) are a type of porous, extended structure material which has demonstrated utility in numerous applications, including sensing and separations. Judicious choice of the linker and node not only fine tune the size of the framework, but also the functionality. We seek to tailor COF materials for applications in gas capture and electrochemical sensing. Herein, we demonstrate the material properties of COFs can be fine-tuned via post-synthetic metal cation doping of the parent structures. We have synthesized several COF structures with varying linkers which allow for the incorporation of metal cations. Structures incorporating Zn 2+ , Mn 2+ , and Cu 2+ have demonstrated utility in improving the CO 2 uptake properties of the COFs, while Ag + doped structures show potential as electrochemical sensors for chloride anions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Self-driving lab to automate the discovery of novel alloys

Pure metals like aluminum or titanium don’t always have the desired material properties— strength, hardness, ductility, or corrosion resistance—for a given application. For this reason, researchers seek out novel alloy solutions, mixing a primary metal element with a series of other elements to create a material with tailored properties for uses in aerospace, defense, automotive, energy, and more.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS 2 using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorderaveraged Green’s function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from firstprinciples.

T-matrix↗

DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Heterogeneity of the Dominant Causes of Performance Loss in End-of-Life Cathodes and Their Consequences for Direct Recycling

Recycling Li-ion batteries from electric vehicles is critical for reducing costs and supporting the development of a domestic battery supply chain. Direct recycling of cathodes, like LiNixMnyCozO2 (NMC), is attractive due to its low cost, energy use, and emissions compared to traditional recycling techniques. However, a comprehensive understanding of the active material properties at end-of-life is needed to guide direct recycling processes and the performance-dependent reuse applications. Here, NMC material from an end-of-life commercial pouch cell is characterized and bench-marked against pristine non-cycled counterparts with respect to capacity, impedance, crystallography, morphology, and microstructure to identify major degradation modes and understand variability in the end-of-life material. The spatial heterogeneity of each property throughout the cell is also quantified. While the degraded material demonstrated similar capacity as the pristine, its impedance and rate capability are severely diminished. Furthermore, samples from the periphery of the electrode layers showed more severe performance loss compared to samples extracted from central regions. The dominant culprit of performance loss is the material microstructure, where the magnitude of particle cracking showed the strongest correlation to the impedance components that are most unfavorably impacted. This work suggests severe cracks in cathode active materials are the primary challenge that direct recycling methods must overcome.

25 ENERGY STORAGE↗

DOE OSTI2025

Multimodal hard X-ray nanoprobe techniques for operando investigations of photovoltaic devices

Compared with conventional laboratory-scale X-ray techniques, synchrotron based X-rays with higher brilliance and higher coherence allow for the investigation of various material properties with high spatial resolution. The microscopic behaviours of materials can be examined using the Hard X-ray Nanoprobe beamline (I14) at Diamond Light Source, which provides a 50 nm focused beam and has been successfully employed to identify nanoscale optoelectronic features in energy-harvesting materials such as halide perovskites that exhibit local heterogeneity. We have developed X-ray beam-induced current (XBIC) measurement capability at I14 to address the growing demand for operando analysis in energy-harvesting research. Here, we demonstrate that X-ray fluorescence (XRF)/XBIC multimodal measurements are feasible at I14 and apply these newly implemented techniques to study perovskite solar cells with various additive concentrations to understand the effect of the additive on nanoscale optoelectronic performance. This expanded operando characterization capability offers the possibility of monitoring nanometre-scale compositional variations and corresponding optoelectronic features of actual solar cell configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Wholly Sustainable, Cost-Effective Carbon Fiber-Nylon Compounds CRADA 592 (Final Report)

Carbon fiber composites have attracted considerable attention due to the potential for substantial mass savings, with many examples now implemented in the low-volume luxury car market. However, migration to higher volume applications has been hindered by: (a) high material cost, (b) high processing times, and (c) perception of low Sustainability. This project will address all three of these barriers: (a) carbon fiber material to replace aluminum in structural components at a cost penalty of no more than $5/Kg-saved (aka weight buy), (b) fitting into high-rate processes for automotive production like injection molding, and (c) end-to-end Sustainable material – based on post industrial waste carbon fiber and nylon 66 and ability to recycle end-of-life auto parts. The opportunity lies in combining DowAksa capabilities in carbon fiber manufacturing, resin chemistry intermediate production with the unique testing capabilities inherent within PNNL. The teams from PNNL and DowAksa held several meetings virtually and in-person in Michigan and at PNNL, including a lab tour at PNNL. Throughout, the teams discussed DowAksa material sources, commercially available recycled base materials, and preliminary material properties. The teams also engaged in multiple discussions and evaluations of potential automotive applications based on the ideas suggested by PNNL. The teams discussed several potential automotive applications in which recycled carbon fiber and recycled PA resin can be used. The PNNL team identified 38 cast aluminum components that can potentially be assessed for redesign using the DowAksa materials system. The PNNL team also identified 27 polyamide components. The teams discussed the lists and narrowed it down to a handful of applications that are exterior and interior to common vehicle architectures. The team also considered semi-structural and structural components and short-listed the highest potential candidates, such as cross-car-beam. The cross-car beam was considered to be highly suitable and potentially viable demonstration applications based on the properties of the materials as well as the weight savings potentials and the reduction in embodied energy by utilizing wholly sustainable materials, since both materials, carbon fiber and resin, were derived from recycled materials. The next step was to reach out to potential OEMs and/or Tier1s who were interested in exploring such technology for future applications. However, the project was terminated, and no further discussions or exchange of information took place. No new data were generated, including no IP and no publications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Flash Heating of a Hollow Rod to Determine Thermal Properties

In a nuclear reactor, prolonged exposure to high neutron flux levels can change material properties of reactor components. Due to the danger posed to personnel by highly radioactive components such as spent fuel, noncontact methods must be used to determine these properties. The objective of the current research is to test the viability of using a flash-heating method to determine the thermal diffusivity of a silicon carbide (SiC) tube, which could be used as cladding for a nuclear fuel rod. The flash-heating experiment was conducted at Oak Ridge National Laboratory and temperature results were analyzed as a two-Dimensional cross section which assumed axial symmetry. The model was fitted iteratively to the temperature measurements using nonlinear regression which required values for thermal diffusivity, Biot number and a term to determine the magnitude of the heat absorbed by the flash. The method could be expanded in the future to estimate the thermal diffusivity of spent nuclear fuel rods in an effort to increase the certainty of new reactor designs using precise thermal properties throughout the core life. A statistical analysis of the results of this work is provided as part of the analysis.

McMasters, Robert L [Virginia Military Institute, ↗

DOE OSTI2025

Thickness-dependent polaron crossover in tellurene

Polarons, quasiparticles from electron-phonon coupling, are crucial for material properties including high-temperature superconductivity and colossal magnetoresistance. However, scarce studies have investigated polaron formation in low-dimensional materials with phonon polarity and electronic structure transitions. In this work, we studied polarons of tellurene, composed of chiral Te chains. The frequency and linewidth of the A 1 phonon, which becomes increasingly polar for thinner tellurene, change abruptly for thickness below 10 nanometers, where field-effect mobility drops rapidly. These phonon and transport signatures, combined with phonon polarity and band structure, suggest a crossover from large polarons in bulk tellurium to small polarons in few-layer tellurene. Effective field theory considering phonon renormalization in the small-polaron regime semiquantitatively reproduces the phonon hardening and broadening effects. This polaron crossover stems from the quasi–one-dimensional nature of tellurene, where modulation of interchain distance reduces dielectric screening and promotes electron-phonon coupling. Our work provides valuable insights into the influence of polarons on phononic, electronic, and structural properties in low-dimensional materials.

42 ENGINEERING↗

DOE OSTI2025

Mesoscale Linear Elastic Modeling and Homogenization of Marine Energy Composites

The design of fiber-reinforced composite (FRC)-based components for marine energy applications necessitates a fundamental understanding of material properties and the resulting geometry to predict long-term performance. In this work, we present a modeling workflow to predict linear elastic and diffusive bulk properties at the mesoscale for an idealized geometry based on knowledge of fiber and resin properties. A parametric study was performed to identify the key model input parameters that influence bulk properties. Furthermore, we demonstrate how bulk properties can be leveraged in high-fidelity image-based simulations, where imperfections in tow geometry and voids captured during X-ray computed tomography imaging are explicitly represented within the simulation. Bulk properties of interest include moduli, Poisson’s ratios, hygroscopic swelling, diffusivity, and moisture uptake, which are key parameters for characterizing FRC performance within marine environments. Modeling predictions agreed well with experimental data, except for estimating swelling coefficients, likely due to crack accumulation as a function of moisture uptake. The mesoscale modeling workflow ultimately highlights a versatile framework for understanding the influence of material and geometric properties, which can be leveraged to rapidly assess new FRC-based components.

computational mechanics↗

DOE OSTI2025

Exascale granular microstructure reconstruction in 3D volumes of arbitrary geometries with generative learning

Reconstructing 3D granular microstructures within volumes of arbitrary geometries from limited 2D image data is crucial for predicting the material properties, as well as performances of structural components accounting for material microstructural effects. We present a novel generative learning framework that enables exascale reconstruction of granular microstructures within complex 3D geometric volumes. Building upon existing transfer learning techniques using pre-trained convolutional neural networks (CNN), we introduce several key innovations to overcome the difficulties inherent in arbitrary geometries. Our framework incorporates periodic boundary conditions using circular padding techniques, ensuring continuity and representativeness of the reconstructed microstructures. We also introduce a novel seamless transition reconstruction (STR) method that creates statistically equivalent transition zones to integrate multiple pre-existing 3D microstructure volumes. Based on STR, we propose a cost-effective strategy for reconstructing microstructures within complex geometric volumes, minimizing computational waste. Validation through numerical experiments using kinetic Monte Carlo simulations demonstrates accurate reproduction of grain statistics, including grain size distributions and morphology. A case study involving the reconstruction of a 4-blade propeller microstructure illustrates the method’s capability to efficiently handle complex geometries. In conclusion, the proposed framework significantly reduces computational demands while maintaining high reconstruction quality, paving the way for scalable microstructure reconstruction in materials design and analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Two-Way Coupled CFD/DEM Simulation of Electromagnetic Heating in a Fluidized Bed Reactor

A set of tools has been developed to couple a multiphase reacting computational fluid dynamics solver (MFIX) with two computational electromagnetic solvers (COMSOL and Elmer). In contrast to several recent investigations, which calculate a single static EM field prior to the CFD calculation, in the present work the electromagnetic field is periodically updated during the simulation. This enables the EM field and associated EM heating predictions to reflect the effects of evolving material properties (temperature, composition, size etc.) and the evolving distribution of material in the system. The present work uses effective medium theory (EMT) for the electromagnetic field calculations since the goal is to apply the tool for industrial scale reacting systems. Predictions using MFIX/COMSOL and MFIX/Elmer are compared to in bed thermocouple measurements from a fluidized bed experiment and recent simulation predictions and recent experiments performed at NETL. The NETL experiments also include packed bed operating conditions. Coupled MFIX/COMSOL simulations at these conditions are compared with similar simulations using only COMSOL to measure errors due to the solver coupling approach.

CFD↗

DOE OSTI2026

Two-Way Coupled CFD/DEM Simulation of Electromagnetic Heating in a Fluidized Bed Reactor - Extended Abstract

CFD↗

DOE OSTI2026

Deterministic Control of Sn 3+ Valence and Electronic Phase Evolution in AgSnSe 2

Understanding how unusual oxidation states influence material properties is important for both fundamental science and energy applications. AgSnSe 2 is particularly intriguing because it stabilizes the rare and long-debated Sn 3+ oxidation state, whose true existence and role have remained enigmatic for many years. Here, in this work, we employ X-ray photoelectron spectroscopy, Mössbauer spectroscopy, and X-ray absorption spectroscopy to directly probe the oxidation state of Sn and its evolution under chemical substitution. All experimental evidence consistently confirms the presence of Sn in the +3 oxidation state in AgSnSe 2 . Complementary density functional theory calculations further corroborate this assignment. By substituting Sn with Sb, we systematically control the electronic state and its impact on the material’s physical properties. At low Sb concentrations, AgSnSe 2 retains superconductivity with a transition temperature of ∼5 K, while increasing Sb content deterministically drives a metallic-to-semiconducting transition through progressive suppression of superconductivity. Spectroscopic analyses show that Sb substitution provides deterministic control of the Sn oxidation state, evolving from a uniform +3 configuration in AgSnSe 2 to a mixed +2/+4 valence-skipping regime at higher Sb levels, thereby establishing a direct chemical handle over the material’s electronic phase. This tunability demonstrates that the Sn oxidation state in AgSnSe2 can be precisely engineered through Sb substitution, enabling controlled electronic phase transitions and establishing AgSnSe 2 as a promising platform for quantum and energy-related applications

crystal structure↗

DOE OSTI2024

Interplay of pressure and temperature in modulating the magnetic properties of Cr 2 O 3

The spin-lattice interaction is pivotal in tailoring materials properties and is crucial for developing novel spintronic devices. Here, in the current work, we aim to explore the effects of pressure and temperature on the magnetic properties of Cr 2 O 3 to gain insights into its spin-lattice interaction. Through high-pressure neutron diffraction experiments, we observed an enhancement of the magnetic Bragg intensity with increasing pressure and it becomes more pronounced as the temperature increases. Results from first-principles calculations reveal a strengthening of the easy-axis magnetic anisotropy, doubling from 0 to 20 GPa. The exchange parameters, calculated based on this spin orientation, show an enhancement of the dominant magnetic interactions and an increase of magnetic ordering temperature when pressure increases. These findings suggest that the contributions from these two mechanisms are responsible for the observed increase in magnetic Bragg intensity.

Cr2O3↗

DOE OSTI2025

Data-Driven Approach for Controlled Icosahedral Boron- Rich Compound Growth

This final technical report summarizes the research accomplishments and research highlights at the end of the funding period. This project aimed to leverage existing and new computational data produced from first-principles and molecular dynamics simulations to understand the thermodynamic, mechanical, and electronic properties of icosahedral boron compounds. The goal is to achieve targeted material properties by controlling the synthesis routes of these boron-rich compounds.

36 MATERIALS SCIENCE↗