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DOE OSTI2025

Electron Microscopy Approaches to Unraveling the Structure of Amorphous Materials

Determining atomic structures in crystalline materials—where atoms are arranged in rigid, periodic lattices—has been highly successful using probes such as electrons, X-rays, and neutrons. In contrast, amorphous materials, despite their ubiquity and technological importance, remain far more challenging to characterize with comparable accuracy and precision. This review highlights existing, emerging, and potential (scanning) transmission electron microscopy ((S)TEM) techniques for probing short- and medium-range order in amorphous materials. Approaches ranging from high-resolution (S)TEM imaging and selected electron diffraction pattern to four-dimensional STEM (4D-STEM) based pair distribution function, fluctuation electron microscopy, tomography, ptychography, and spectroscopic methods are discussed, emphasizing their ability to provide complementary insights across multiple length scales—from sub-angstrom local environments to nanometer-scale correlations. Here, we further explore the promise of multimodal and correlative strategies, as well as the growing role of machine learning and physics-informed AI in enabling real-time, quantitative interpretation of complex structural signatures. Together, these advances point toward a future where electron microscopy not only reveals the hidden order in amorphous systems but also establishes robust structure–property relationships, paving the way for materials innovation in disordered matter.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Abstract for CRADA between NETL and the University of Massachusetts Lowell (AGMT-1275)

The demand for printed electronics over conventional electronics is growing each year due to their low costs, low material waste during manufacturing, and compatibility with flexible substrates. The development of inks for printed electronics is a challenge because each printing technology requires different viscosities and curing behaviors to create devices with controlled structures at the micron scale, or smaller. Carbon is a great candidate for fabricating printed electronics devices because it is inexpensive and earth abundant, easily functionalized to impart miscibility with solvent systems, and has electrical properties that can be tuned from insulating to conducting. Despite these advantages, carbons are rarely used for printed electronics because there is a scarcity of inks available for non-contact printing technologies. To address these challenges, the National Energy Technology Laboratory (NETL) will collaborate with the University of Massachusetts Lowell (Participant) through its Printed Electronics Research Collaborative (PERC) to develop engineered carbons and ink formulations optimized specifically for printing radio- and microwave-frequency electronic devices using ink jet, aerosol jet, syringe dispensing, and other additive manufacturing techniques. NETL will process coal, petroleum, and other carbon feedstocks to make engineered carbons with the appropriate composition, microstructure, surface functionalization, and particle morphologies needed to stabilize ink suspensions and impart useful electronic properties to printed devices. The University of Massachusetts Lowell will utilize these engineered carbons to determine which solvent systems and ink additives are needed to achieve the appropriate viscosity, stability, and printability to make useful ink formulations. The University of Massachusetts Lowell will then utilize these inks to manufacture printed resistors and conductors using inkjet, aerosol jet, and syringe dispensing printing methods and will characterize device performance using four-point probe resistivity measurements, contact angle measurements to assess wettability, adhesion evaluation to various substrates, and focused ion beam and scanning electron microscopy for surface and density investigations of printed devices.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Machine learning the metastable phase diagram of covalently bonded carbon

Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, which may exhibit desirable properties. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases to construct “metastable” phase diagrams for materials far-from-equilibrium. Using carbon as a prototypical system, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to far-from-equilibrium (400 meV/atom). We incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. In particular, we identify the previously ambiguous structure of n -diamond as a cubic-analog of diaphite-like lonsdaelite phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multi-modal Free-moving Data Fusion (MFDF) v1.0

Multi-modal Free-moving Data Fusion (MFDF) is a python package that implements low and high-level functionality for performing qualitative and quantitative gamma-ray imaging analyses. Such analyses enable the use of gamma-ray spectrometers and/or imagers to estimate the distribution and quantity of radiological materials in an environment. Free-moving 3D imaging requires additional information about the 3D trajectory and orientation of the system, however all of these methods can be applied to 2D static gamma-ray imaging as well. The package includes methods (MLEM and MAP) for distributed source reconstruction, methods (PSL) for point source reconstruction, the ability to ingest and utilize quantitative detector response functions (for absolute analyses), and the ability to perform 3D estimation of dose-rates from quantitative reconstructions.

Joshi, Tenzing↗

DOE OSTI2020

GeoMelt{sup R} In-Container Vitrification (ICV){sup TM} for Fukushima Daiichi Water Treatment Secondary Wastes - 20212

The Japanese government is supporting development work implemented jointly by Veolia subsidiaries Kurion Japan, K.K., Veolia Nuclear Solutions (VNS), Inc., and Veolia Nuclear Solutions Federal Services, LLC for treating radioactive waste generated from Fukushima Daiichi Nuclear Power Station (NPS) water treatment using the GeoMelt{sup TM} In-Container Vitrification (ICV){sup TM} technology. The initial work consisted of glass formulation and engineering-scale testing which was completed in 2018, in the frame of an IRID (International Research Institute for Nuclear Decommissioning) program as part of a project subsidized by Japan's Ministry of Economy, Trade and Industry (METI). The Fukushima Daiichi NPS Mid- and Long-Term Road-map requires investigation of methods to stabilize solid wastes (and to immobilize radioisotopes in the wastes) generated as a result of emergency response and decommissioning activities. Cooling water treatment has resulted in a significant amount of solid and slurry secondary wastes (mostly adsorbents and ion-exchange materials) which will require processing at some point. GeoMelt{sup R} ICV{sup TM} is a joule-heated melter technology which uses a refractory-lined single-use container combining the melter and disposal container. There is no pouring required nor concerns with refractory corrosion which allows the process to accommodate a wide range of waste chemistries and high waste loadings. The testing described here consisted of three engineering-scale melts, each processing between 212 kg and 240 kg of waste simulants, glass formers, and non-radioactive cesium (Cs) and strontium (Sr) tracers. Continuous isokinetic stack sampling of off-gas emissions was performed for each test in order to calculate Cs and Sr retention in the glass wasteform. Single-pass retention of Cs in the final glass wasteform ranged from 91.46 to 99.30%, and single-pass retention of Sr ranged from 99.76 to 100%. Planned particulate recycle will increase these retention levels. Melt 1 processed a mixture of KUR-EH (a zeolite-based ion-exchange material), simulated Advanced Liquid Processing System (ALPS) Carbonate and Iron Slurries, and glass additives. Melt 2 processed a mixture of KUR-EH, KUR-TSG (a titanate-based adsorbent), and glass additives. Melt 3 processed a mixture of KUR-EH, simulated barium sulfate/iron ferrocyanide sludge (AREVA sludge), and glass additives. Waste loadings for these melts ranged from 70 weight percent (wt%) to 82 wt%. Vitrification produces a waste form much denser than the stored water treatment secondary waste wastes, resulting in significant volume reduction. Volume reductions for the three tests ranged from 74 to 79 vol%. Vitrification produces a chemically durable wasteform. Pacific Northwest National Laboratory (PNNL) tested three glass samples from each engineering-scale melt) by the Materials Characterization Center 1 (MCC-1) test, an international standard leach test of the chemical durability of nuclear waste glasses. PNNL also obtained one U.S. reference glass (EA Glass) and two Japan reference glasses P0798) and tested these under the same MCC-1 conditions (90 deg. C, 10 m-1, DIW, and 7, 14, 28-day) as the GeoMelt{sup R} ICV{sup TM} glasses. The GeoMelt{sup R} ICV{sup TM} glasses exhibited lower total normalized releases and 14- to 28-day normalized release rates than the three reference glasses. These results suggest that the GeoMelt{sup R} ICV{sup TM} glasses have durabilities on par with high-level waste glasses under standard test conditions. Post-melt process sampling and analysis indicated no Cs migration into the melter refractory materials and very little deposition of Cs or Sr onto the melter hood or off-gas piping internals. The results of the testing indicated good Cs retention in the glass, high volume reduction and waste loadings, and excellent chemical durability. These factors are important to minimize treatment costs and to protect workers and the environment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces

We report tungsten is one of the most promising candidates for plasma-facing materials in future fusion devices, owing to its high performance under extreme irradiation conditions. However, irradiation-induced surface morphology varies significantly, depending on the irradiation type, fluence, and flux. Therefore, it is critical to examine the dynamics of point defects on tungsten (W) surfaces to understand how irradiation affects surface morphology. In this study, we employ the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method to search for potential migration paths of point defects on W (1 0 0), (1 1 0) and (1 1 1) surfaces. The first-principles calculations are then used to accurately determine the migration energy barriers. The obtained paths and barriers are incorporated into a kinetic Monte Carlo (KMC) model to determine trajectories and diffusivities, which are described by diffusion tensors to demonstrate their anisotropic features. Multiple diffusion mechanisms have been identified on different surfaces, with various anisotropy factors. Particularly, point defects on the W (1 1 0) surface have the highest diffusivities, with anisotropy factors independent of temperatures. In comparison, the anisotropy of the W (1 0 0) surface decreases as temperature increases, while the W (1 1 1) surface is isotropic for point defects. This study provides insights into defect transport properties on different surfaces, which are essential for understanding the early stages of irradiation-induced microstructural evolutions and surface morphology of tungsten.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na

Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab-initio molecular dynamics (AIMD) by combining the directly simulated enthalpies with an entropy derived from simulated densities and pair correlation functions. Additionally, as an example of the power of this method we calculate the phase diagrams of two binary alkali metal alloys, Li-Na and K-Na, revealing a critical point and liquid-liquid phase separation in the former case, and a deep eutectic in the latter. Good agreement with experimental data demonstrates the power of this simple method.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Engineering lithium-ion battery cathodes for high-voltage applications using electromagnetic excitation

Microwave radiation (MWR), a type of electromagnetic excitation source, reduces the synthesis temperature and processing time for chemical reactions compared to traditional synthesis methods. Recently, we demonstrated that MWR can engineer ceramics with different crystal phases compared to traditional methods [ Journal of Materials Chemistry A 5 , 35 (2017)]. Here, we further apply the MWR-assisted technique to improve the electrochemical performance of LiCoO 2 cathodes by engineering TiO 2 and ZrO 2 ceramic coatings. Electrochemical tests suggest that the TiO 2 coating improves the rate capability of the LiCoO 2 electrode. Both TiO 2 and ZrO 2 coatings improve the high-voltage (4.5 V) cycling stability of LiCoO 2 . The capacity remaining is improved from 52.8 to 84.4% and 81.9% by the TiO 2 coating and the ZrO 2 coating, respectively, after 40 cycles. We compare these results with existing studies that apply traditional methods to engineer TiO 2 /ZrO 2 on LiCoO 2 , and find that the MWR-assisted method shows better performance improvement. X-ray photoelectron spectroscopy measurements suggest that the improved cycling stability arises from the formation of metal fluorides that protect the electrode from side reactions with electrolytes. This mechanism is further supported by the reduced Co dissolution from TiO 2 /ZrO 2 -coated LiCoO 2 electrode after cycling. This study provides a new toolbox facilitating the integration of many delicate, low melting point materials like polymers into battery electrodes.

25 ENERGY STORAGE↗

DOE OSTI2023

A map of single-phase high-entropy alloys

High-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemical map of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through a binary regular solid-solution model. We identify 30,201 potential single-phase equimolar alloys (5% of the possible combinations) forming mainly in body-centered cubic structures. We unveil the chemistries that are likely to form high-entropy alloys, and identify the complex interplay among mixing enthalpy, intermetallics formation, and melting point that drives the formation of these solid solutions. We demonstrate the power of our method by predicting the existence of two new high-entropy alloys, i.e. the body-centered cubic AlCoMnNiV and the face-centered cubic CoFeMnNiZn, which are successfully synthesized.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Daylight simulation workflows incorporating measured bidirectional scattering distribution functions

Daylight predictions of architectural spaces depend on good estimates of light transfer through skylights, windows and other fenestration systems. For clear glazing and painted surfaces, parametric transmission and reflection models have proven adequate, but there are many cases where light-scattering, semi-specular shading and daylighting materials defy simple characterization. Something as commonplace as fabric roller shades and venetian blinds may turn daylight prediction into guesswork, and numerous advanced systems on the market tuned specifically to enhance daylight are not sufficiently characterized to distinguish their performance. In this paper, we describe new tools available to handle novel and specialized fabrics, materials, and devices using data-driven modelling of bi-directional scattering distribution functions (BSDFs). These representations are usually tabulated at constant or adjustable angular resolution for efficient point-in-time and annual daylight simulations. We describe a variety of BSDF simulation workflows, including some of the tools and methods that make advanced analysis possible, and highlight some of the current challenges. We conclude with a discussion of future work and how such data might be created and shared worldwide.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Predicting Melt Curves of Energetic Materials Using Molecular Models

Here, in this work, the solid–liquid coexistence curves of classical fully flexible atomistic models of α-RDX and β-HMX were calculated using thermodynamically rigorous methodologies that identify where the free energy difference between the phases is zero. The free energy difference between each phase at a given state point was computed using the pseudosupercritical path (PSCP) method, and Gibbs–Helmholtz integration was used to evaluate the solid–liquid free energy difference as a function of temperature. This procedure was repeated for several pressures to determine points along the coexistence curve, which were then fit to the Simon–Glatzel functional form. While effective, this method is computationally expensive. An alternative approach is to compute the melting point at a single pressure via the PSCP method, and then use the Gibbs–Duhem integration technique to trace out the coexistence curve in a more computationally economical manner. Both approaches were used to determine the coexistence curve of α-RDX. The Gibbs–Duhem integration method was shown to generate a melt curve that is in good agreement with the PSCP-derived melt curve, while only costing ~10 % of the computational resources used for the PSCP method. For α-RDX, the predicted melting temperature increases significantly more for a given increase in pressure when compared to available experimental data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2022

Optically induced changes in the band structure of the Weyl charge-density-wave compound (TaSe 4 ) 2 I

Collective modes are responsible for the emergence of novel quantum phases in topological materials. In the quasi-one dimensional (1D) Weyl semimetal (TaSe 4 ) 2 I , a charge density wave (CDW) opens band gaps at the Weyl points, thus turning the system into an axionic insulator. Melting the CDW would restore the Weyl phase, but 1D fluctuations extend the gapped regime far above the 3D transition temperature (T CDW = 263 K), thus preventing the investigation of this topological phase transition with conventional spectroscopic methods. Here we use a non-equilibrium approach: we perturb the CDW phase by photoexcitation, and we monitor the dynamical evolution of the band structure by time- and angle-resolved photoelectron spectroscopy. We find that, upon optical excitation, electrons populate the linearly dispersing states at the Fermi level (E F ), and fill the CDW gap. The dynamics of both the charge carrier population and the band gap renormalization (BGR) show a fast component with a characteristic time scale of a few hundreds femtoseconds. However, the BGR also exhibits a second slow component on the µs time scale. The combination of an ultrafast response and of persistent changes in the spectral weight at E$_\mathrm{F}$, and the resulting sensitivity of the linearly dispersing states to optical excitations, may explain the high performances of (TaSe 4 ) 2 I as a material for broadband infrared photodetectors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fission Product Transport in TRISO Particles and Pebbles

This document demonstrates completion of the goals described in the technical narrative of the FOA project titled: ”Modeling and Simulation Development Pathways to Accelerating KP-FHR Licensing” regarding fission product transport in the Kairos-proposed fuel pebble by INL and Kairos Power. Showcased in this report are code developments and simulations in BISON that extend the state of the art in computation and understanding of fission product transport in a TRISO fuel particle and pebble. These enhancements lay the foundation for making predictions of fission product transport that can be used as input in the fuel licensing process. This was achieved by installing existing fuel material models originally used in PARFUME, developing a new failure probability method that is efficient and multi-dimensional, employing material homogenization, and expanding verification and validation simulations to demonstrate the efficacy of the work. All this work is leveraged to spotlight the main deliverable; a three-dimensional model and corresponding demonstration simulation of a pebble, which will serve as the starting point for models used to predict fission product release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Application of Liquid Metals in Nano Particles and Vitrimers (Summer Quarter Report)

The melting points of pure elemental metals can be decreased by forming liquid metal alloys at the eutectic point composition. Utilizing this unique characteristic, the desirable properties of electron rich metals can be incorporated into new materials and applications. Liquid metals can be made into nanoparticles (LMNP), allowing for increased surface areas of a highly tunable and functional metal oxide skins. Careful characterization is important for understanding LMNP with many methods available to not only investigate size and distribution, but also surface chemistries. This is a review article written to fulfill the UO KCGIP Masters Program requirements.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Fission Product Transport in TRISO Particles and Pebbles

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

High‐throughput combinatorial approach expedites the synthesis of a lead‐free relaxor ferroelectric system

Abstract Developing novel lead‐free ferroelectric materials is crucial for next‐generation microelectronic technologies that are energy efficient and environment friendly. However, materials discovery and property optimization are typically time‐consuming due to the limited throughput of traditional synthesis methods. In this work, we use a high‐throughput combinatorial synthesis approach to fabricate lead‐free ferroelectric superlattices and solid solutions of (Ba 0.7 Ca 0.3 )TiO 3 (BCT) and Ba(Zr 0.2 Ti 0.8 )O 3 (BZT) phases with continuous variation of composition and layer thickness. High‐resolution x‐ray diffraction (XRD) and analytical scanning transmission electron microscopy (STEM) demonstrate high film quality and well‐controlled compositional gradients. Ferroelectric and dielectric property measurements identify the “optimal property point” achieved at the composition of 48BZT–52BCT. Displacement vector maps reveal that ferroelectric domain sizes are tunable by varying {BCT–BZT} N superlattice geometry. This high‐throughput synthesis approach can be applied to many other material systems to expedite new materials discovery and properties optimization, allowing for the exploration of a large area of phase space within a single growth. image

36 MATERIALS SCIENCE↗

DOE OSTI2024

Convergent laser beam shapes: Unveiling the dynamics of Laser-induced elastic waves in composite materials

Overcoming the low signal-to-noise ratio (SNR) in laser ultrasonic testing of composite materials remains a significant challenge. Current efforts focus on enhancing SNR by inserting more energy into the material through temporal and/or spatial modulation of the laser beam. However, potential SNR improvements through wave convergence and wave energy manipulation have been overlooked. This paper addresses this gap by demonstrating the convergence of different wave types to a designated point and by showing the feasibility of directing absorbed laser energy into a specific wave type through spatial modulation of the laser beam. To achieve this, mathematical expressions for the convergent laser beams are derived. Various laser beam profiles are then introduced to the thermoelastic equations and solved using the finite element method. The sample under investigation is a transversely isotropic unidirectional carbon fiber reinforced plastic, characterized by anisotropic thermal expansion coefficients and thermal conductivities. Results reveal pronounced convergence of the intended wave type at the center due to laser beam shaping. This study showcases the ability to direct absorbed laser energy toward a specific wave type through spatial modulation of the laser beam and highlights the role of material anisotropy in energy focusing.

composite materials↗

DOE OSTI2024

STRUCTURAL MODELING TO SUPPORT POST-YIELD ACCEPTANCE CRITERIA FOR SPENT NUCLEAR FUEL CLADDING

Spent nuclear fuel (SNF) is evaluated for structural failure during storage and transportation scenarios. The U.S. Department of Energy’s Spent Fuel and Waste Science and Technology (SFWST) program has sponsored significant research in quantifying mechanical loads on SNF during storage and transportation scenarios using experimental and modeling methods. The SFWST program has also performed significant research on measuring the mechanical behavior of irradiated SNF as defueled cladding segments and cladding with fuel pellets to measure composite behavior. This paper considers some of the key material data from the Sibling Pin testing and uses structural modeling and analysis methods that have been informed by testing to consider post-yield acceptance criteria for SNF cladding structural analysis. Test data published by Oak Ridge National Laboratory (ORNL) and Pacific Northwest National Laboratory (PNNL) are the foundation for informing the material behavior of the models developed in this study. In particular, four-point bend (4PB) tests of fueled and defueled cladding segments provide significant information about the bending failure mode of SNF. ORNL’s 4PB test data is on fueled cladding segments, so the composite behavior of SNF is demonstrated. This paper describes PNNL’s coincident beam model that was developed to approximate the composite behavior of SNF. This paper also presents PNNL’s structural dynamic finite element models of a cask tip-over scenario, which is predicted to cause the strongest mechanical loads on SNF of all postulated storage and transportation scenarios. SNF bending loads predicted in the cask tip-over scenario and cladding acceptance criteria beyond yield are considered, with justification based on the Sibling Pin test data. ASME Boiler and Pressure Vessel code stress intensity limits are also considered. The ultimate goal of this work is to aid in the justification of structural acceptance criteria for SNF cladding beyond the cladding’s irradiated yield strength for use in structural analysis of all storage and transportation scenarios.

Klymyshyn, Nicholas A.↗